Crystal structures of two alkaline earth (M = Ba and Sr) dimanganese(II) iron(III) tris-(orthophosphates).

Two new orthophosphates, BaMn2Fe(PO4)3 [barium dimanganese(II) iron(III) tris-(orthophosphate)] and SrMn2Fe(PO4)3 [strontium dimanganese(II) iron(III) tris-(orthophosphate)], were synthesized by solid-state reactions. They are isotypic and crystallize in the ortho-rhom-bic system with space group type Pbcn. Their crystal structures comprise infinite zigzag chains of edge-sharing FeO6 octa-hedra (point group symmetry .2.) and Mn2O10 double octa-hedra running parallel to [001], linked by two types of PO4 tetra-hedra. The so-formed three-dimensional framework delineates channels running along [001], in which the alkaline earth cations (site symmetry .2.) are located within a neighbourhood of eight O atoms.

Chemical context

Considerable attention has been devoted to the preparation of new inorganic materials with open-framework structures (Rao et al., 2001 ▸; Bouzidi et al., 2015 ▸) due to their structural diversity covering a wide range of chemical compositions (Zhou et al., 2002 ▸). In particular, transition-metal-based open-framework phosphates represent a highly attractive class of materials in industrial processes. In fact, their special framework structures lead to inter­esting properties that depend not only on the inclusion guest in the pores, but also on the chosen transition metal (Durio et al., 2002 ▸; López et al., 2004 ▸; Férey et al., 2005 ▸). Typical examples are ion-exchangers (Jignasa et al., 2006 ▸; Kullberg & Clearfield, 1981 ▸) and compounds with special magnetic (Chouaibi et al., 2001 ▸; Ferdov et al., 2008 ▸) and catal­ytic properties (Weng et al., 2009 ▸).

In this context, our group focuses on the synthesis and characterization of new transition-metal phosphates crystallizing either in alluaudite- (Moore, 1971 ▸) or α-CrPO4-type structures (Attfield et al., 1988 ▸). In attempts to obtain new compounds belonging to the latter structure type, we have synthesized and structurally characterized several new phosphates, including those with oxidation states of both +II and +III for manganese. These compounds have the general formula MMnIIIMn2 II(PO4)3 (M = Pb, Sr, Ba) (Alhakmi et al., 2013a ▸,b ▸; Assani et al., 2013 ▸) and adopt the α-CrPO4 structure type. Recently, the phosphates Na2Co2Fe(PO4)3 (Bouraima et al., 2015 ▸) and Na1.67Zn1.67Fe1.33(PO4)3 (Khmiyas et al., 2015 ▸) with an alluaudite-like structure were also reported. As a continuation in this regard, we have now extended our investigations to the quaternary system MO/MnO/Fe2O3/P2O5, where M is a divalent cation. The present work deals with the synthesis and the crystal structures of two new isotypic alkaline earth manganese iron phosphates, namely, BaMn2Fe(PO4)3 and SrMn2Fe(PO4)3. Their structures show a similarity with that of AM 4(PO4)3 phosphates where A is a monovalent cation and M a divalent cation (Daidouh et al., 1999 ▸; Assaaoudi et al., 2006 ▸).

Structural commentary

The principal building units in the crystal structures of both phosphates are distorted FeO6 and MnO6 octa­hedra, PO4 tetra­hedra and Ba2+ or Sr2+ cations as shown in Figs. 1 ▸ and 2 ▸. In each structure, two MnO6 octa­hedra are linked together by a common edge to give a Mn2O10 dimer to which FeO6 octa­hedra (point group symmetry .2.) are alternately connected on both sides. In this way, infinite zigzag chains parallel to [001] are formed (Fig. 3 ▸). Adjacent chains are linked together by sharing corners with two types of PO4 tetra­hedra, forming a layer-like arrangement parallel to (010) as shown in Fig. 4 ▸. Such layers are stacked along [010] to form a three-dimensional framework (Fig. 5 ▸) with two types of channels running parallel to [001] in which the alkaline earth cations are located on a twofold rotation axis. They are coordinated by eight oxygen atoms (Figs. 1 ▸ and 6 ▸), with bond lengths ranging from 2.6803 (10) to 2.8722 (11) Å for the BaO8 polyhedron and of 2.6020 (9) to 2.7358 (11) Å for the SrO8 polyhedron.

Figure 1

The principal building units in the structure of BaMn2Fe(PO4)3. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) x, −y + 1, z + ; (ii) −x + , −y + , −z + 2; (iii) x, y, z + 1; (iv) −x + , −y + , −z + 1; (v) −x + 1, y, −z + ; (vi) x, y, z − 1; (vii) −x + 1, y, −z + ; (viii) x − , −y + , z − ; (ix) −x + 1, −y + 1, −z + 1; (x) x, −y + 1, z − ; (xi) −x + 2, y, −z + ; (xii) −x + 2, −y + 1, −z + 1.]

Figure 2

The principal building units in the structure of SrMn2Fe(PO4)3. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) x, −y + 1, z + ; (ii) −x + , −y + , −z + 2; (iii) x, y, z + 1; (iv) −x + , −y + , −z + 1; (v) −x + 1, y, −z + ; (vi) x, y, z − 1; (vii) −x + 1, y, −z + ; (viii) x − , −y + , z − ; (ix) −x + 1, −y + 1, −z + 1; (x) x, −y + 1, z − ; (xi) −x + 2, y, −z + ; (xii) −x + 2, −y + 1, −z + 1.]

Figure 3

Edge-sharing [FeO6] octa­hedra and Mn2O10 dimers forming an infinite zigzag chain running parallel to [001]. Data are from BaMn2Fe(PO4)3.

Figure 4

A layer perpendicular to (010), resulting from the connection of metal oxide chains through PO4 tetra­hedra. Data are from BaMn2Fe(PO4)3.

Figure 5

A view of stacked layers along [010]. Data are from BaMn2Fe(PO4)3.

Figure 6

Polyhedral representation of the BaMn2Fe(PO4)3 structure showing Ba2+ cations situated in channels running along [001].

Bond-valence-sum calculations (Brown & Altermatt, 1985 ▸) are in good agreement with the expected values for alkaline earth, manganese(II) and iron(III) cations and the phos­phorus(V) atom. BaMn2Fe(PO4)3 (values in valence units): Ba2+ 2.10; Mn2+ 2.00; Fe3+ 3.12; PV 4.94. SrMn2Fe(PO4)3: Sr2+ 1.80; Mn2+ 2.07; Fe3+ 3.18; PV 5.00.

Database survey

A comparison between the structures of the title compounds and those of other phosphates such as the AM 4(PO4)3 compounds (A = monovalent cation and M = divalent cation) (Im et al., 2014 ▸), reveals that all these compounds crystallize with ortho­rhom­bic symmetry and nearly the same unit-cell parameters despite the differences between their chemical formulae and space groups. In order to give an illustrative picture of the similarity between these two formula types, we can write the general formula of AM 4(PO4)3 compounds as follows: M′2+(A + M 2+)M 2 2+(PO4)3 and that of the title compounds as M′2+Fe3+Mn2 2+(PO4)3. The principal structures of the title compounds and that of the AM 4(PO4)3 compounds are formed by stacking of the same infinite zigzag chains of edge-sharing octa­hedra. Furthermore, these structures are characterized by the presence of two types of channels in which the large cations are located.

Synthesis and crystallization

Single crystals of the title compounds were isolated as a result of solid-state reactions. Stoichiometric amounts of alkaline earth (M = Ba, Sr), manganese, iron and phosphate precursors in a molar ratio M:Mn:Fe:P = 1:2:1:3, were dissolved in 40 ml water that was placed into a 100 ml capacity pyrex glass beaker. The mixture was stirred at room temperature for 20 h and was evaporated under stirring at 363 K until dryness. The obtained black powder was ground in an agate mortar and pre-heated at 573 K in a platinum crucible for 24 h to eliminate gaseous materials. Subsequently, the resulting residue was reground and melted for 30 min at 1293 K, followed by slow cooling down to 1093 K at a rate 5K h−1 and a rapid cooling to room temperature by switching off the furnace. In the case of the BaO–MnO–Fe2O3–P2O5 system, the reaction product consisted of two types of crystals, viz. orange crystals of the title compound, BaMn2Fe(PO4)3, and dark-violet crystals that were identified to be another new phase. In the case of the SrO–MnO–Fe2O3–P2O5 system, the reaction product contained dark-brown crystals corresponding to the title compound, SrMn2Fe(PO4)3.

Refinement

Crystal data, data collection and structure refinement details for the two compounds are summarized in Table 1 ▸. For BaMn2Fe(PO4)3, the maximum and minimum remaining electron densities are located 0.60 and 0.42 Å from atom Ba1. For SrMn2Fe(PO4)3, they are 0.58 and 0.31 Å from Sr1.

Table 1

Experimental details

	(I)	(II)
Crystal data
Chemical formula	BaMn2Fe(PO4)3	SrMn2Fe(PO4)3
M r	587.98	538.25
Crystal system, space group	Orthorhombic, P b c n	Orthorhombic, P b c n
Temperature (K)	296	296
a, b, c (Å)	6.5899 (2), 17.6467 (4), 8.5106 (2)	6.4304 (3), 17.8462 (7), 8.4906 (3)
V (Å3)	989.70 (4)	974.37 (7)
Z	4	4
Radiation type	Mo Kα	Mo Kα
μ (mm−1)	8.41	10.00
Crystal size (mm)	0.32 × 0.25 × 0.22	0.30 × 0.27 × 0.23
Data collection
Diffractometer	Bruker X8 APEX	Bruker X8 APEX
Absorption correction	Multi-scan (SADABS; Krause et al., 2015 ▸)	Multi-scan (SADABS; Krause et al., 2015 ▸)
T min, T max	0.596, 0.748	0.404, 0.748
No. of measured, independent and observed [I > 2σ(I)] reflections	29422, 3088, 2731	23889, 2843, 2564
R int	0.033	0.031
(sin θ/λ)max (Å−1)	0.907	0.887
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S	0.018, 0.044, 1.05	0.021, 0.048, 1.08
No. of reflections	3088	2843
No. of parameters	89	89
Δρmax, Δρmin (e Å−3)	1.29, −1.11	1.19, −0.81

Computer programs: APEX2 and SAINT (Bruker, 2014 ▸), SHELXT2014 (Sheldrick, 2015a ▸), SHELXL2014 (Sheldrick, 2015b ▸), ORTEP-3 for Windows (Farrugia, 2012 ▸), DIAMOND (Brandenburg, 2006 ▸) and publCIF (Westrip, 2010 ▸).

Crystal structure: contains datablock(s) I, II, global. DOI: 10.1107/S2056989017006120/wm5384sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989017006120/wm5384Isup2.hkl

Structure factors: contains datablock(s) II. DOI: 10.1107/S2056989017006120/wm5384IIsup3.hkl

CCDC references: 1545505, 1545504

Additional supporting information: crystallographic information; 3D view; checkCIF report

BaMn2Fe(PO4)3	Dx = 3.946 Mg m−3
Mr = 587.98	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbcn	Cell parameters from 3088 reflections
a = 6.5899 (2) Å	θ = 3.3–40.1°
b = 17.6467 (4) Å	µ = 8.41 mm−1
c = 8.5106 (2) Å	T = 296 K
V = 989.70 (4) Å3	Block, orange
Z = 4	0.32 × 0.25 × 0.22 mm
F(000) = 1092

Bruker X8 APEX diffractometer	3088 independent reflections
Radiation source: fine-focus sealed tube	2731 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
φ and ω scans	θmax = 40.1°, θmin = 3.3°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −8→11
Tmin = 0.596, Tmax = 0.748	k = −31→32
29422 measured reflections	l = −15→15

Refinement on F2	0 restraints
Least-squares matrix: full	w = 1/[σ2(Fo2) + (0.0178P)2 + 1.2088P] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.018	(Δ/σ)max = 0.002
wR(F2) = 0.044	Δρmax = 1.29 e Å−3
S = 1.05	Δρmin = −1.11 e Å−3
3088 reflections	Extinction correction: SHELXL2014 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
89 parameters	Extinction coefficient: 0.00278 (15)

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

	x	y	z	Uiso*/Ueq
Ba1	0.5000	0.44269 (2)	0.7500	0.01037 (3)
Fe1	1.0000	0.31799 (2)	0.7500	0.00461 (4)
Mn1	0.83899 (3)	0.36570 (2)	0.39874 (2)	0.00647 (4)
P1	0.83270 (5)	0.17935 (2)	0.53771 (3)	0.00490 (5)
P2	1.0000	0.47123 (2)	0.7500	0.00513 (7)
O1	1.01958 (15)	0.12822 (6)	0.55338 (13)	0.01186 (16)
O2	0.66250 (15)	0.15480 (5)	0.64868 (11)	0.00865 (14)
O3	0.76365 (15)	0.17592 (5)	0.36487 (10)	0.00794 (14)
O4	0.88706 (16)	0.26335 (5)	0.57277 (11)	0.01031 (15)
O5	0.89269 (15)	0.41422 (5)	0.63609 (10)	0.00656 (13)
O6	0.83805 (16)	0.51729 (5)	0.83211 (12)	0.00988 (15)

	U11	U22	U33	U12	U13	U23
Ba1	0.00562 (5)	0.01428 (5)	0.01119 (5)	0.000	−0.00082 (3)	0.000
Fe1	0.00537 (9)	0.00435 (8)	0.00411 (8)	0.000	0.00015 (7)	0.000
Mn1	0.00598 (7)	0.00785 (6)	0.00559 (7)	−0.00021 (5)	0.00041 (6)	0.00013 (5)
P1	0.00360 (11)	0.00666 (10)	0.00443 (10)	−0.00050 (9)	−0.00036 (9)	−0.00071 (8)
P2	0.00571 (17)	0.00355 (13)	0.00611 (15)	0.000	0.00000 (13)	0.000
O1	0.0058 (4)	0.0170 (4)	0.0128 (4)	0.0047 (3)	−0.0016 (3)	−0.0004 (3)
O2	0.0064 (3)	0.0126 (3)	0.0070 (3)	−0.0017 (3)	0.0007 (3)	0.0021 (3)
O3	0.0066 (4)	0.0127 (3)	0.0045 (3)	0.0002 (3)	−0.0018 (3)	−0.0017 (3)
O4	0.0136 (4)	0.0087 (3)	0.0086 (3)	−0.0047 (3)	−0.0002 (3)	−0.0028 (3)
O5	0.0084 (3)	0.0058 (3)	0.0055 (3)	−0.0007 (3)	−0.0009 (3)	−0.0003 (2)
O6	0.0091 (4)	0.0071 (3)	0.0134 (4)	0.0017 (3)	0.0011 (3)	−0.0031 (3)

Ba1—O6	2.6803 (10)	Mn1—O6vi	2.1413 (9)
Ba1—O6i	2.6803 (10)	Mn1—O1ii	2.1466 (10)
Ba1—O3ii	2.7861 (9)	Mn1—O2vii	2.1587 (9)
Ba1—O3iii	2.7861 (9)	Mn1—O2v	2.1997 (10)
Ba1—O5	2.8087 (10)	Mn1—O5	2.2223 (9)
Ba1—O5i	2.8087 (10)	Mn1—O4	2.3572 (10)
Ba1—O1ii	2.8722 (11)	P1—O2	1.5289 (10)
Ba1—O1iii	2.8722 (11)	P1—O1	1.5325 (10)
Fe1—O4	1.9387 (9)	P1—O3	1.5409 (9)
Fe1—O4iv	1.9387 (9)	P1—O4	1.5540 (9)
Fe1—O3v	1.9965 (9)	P2—O6	1.5126 (10)
Fe1—O3iii	1.9965 (9)	P2—O6iv	1.5126 (10)
Fe1—O5iv	2.0792 (9)	P2—O5	1.5659 (9)
Fe1—O5	2.0793 (9)	P2—O5iv	1.5660 (9)
O6—Ba1—O6i	121.17 (4)	O4iv—Fe1—O5iv	85.00 (4)
O6—Ba1—O3ii	157.68 (3)	O3v—Fe1—O5iv	83.59 (4)
O6i—Ba1—O3ii	79.21 (3)	O3iii—Fe1—O5iv	91.36 (4)
O6—Ba1—O3iii	79.21 (3)	O4—Fe1—O5	85.00 (4)
O6i—Ba1—O3iii	157.68 (3)	O4iv—Fe1—O5	154.09 (4)
O3ii—Ba1—O3iii	82.60 (4)	O3v—Fe1—O5	91.36 (4)
O6—Ba1—O5	53.99 (3)	O3iii—Fe1—O5	83.59 (4)
O6i—Ba1—O5	139.79 (3)	O5iv—Fe1—O5	70.50 (5)
O3ii—Ba1—O5	105.04 (3)	O6vi—Mn1—O1ii	89.96 (4)
O3iii—Ba1—O5	58.11 (3)	O6vi—Mn1—O2vii	84.29 (4)
O6—Ba1—O5i	139.79 (3)	O1ii—Mn1—O2vii	101.01 (4)
O6i—Ba1—O5i	53.99 (3)	O6vi—Mn1—O2v	96.48 (4)
O3ii—Ba1—O5i	58.11 (3)	O1ii—Mn1—O2v	173.39 (4)
O3iii—Ba1—O5i	105.04 (3)	O2vii—Mn1—O2v	78.23 (4)
O5—Ba1—O5i	159.39 (3)	O6vi—Mn1—O5	82.51 (4)
O6—Ba1—O1ii	114.27 (3)	O1ii—Mn1—O5	87.96 (4)
O6i—Ba1—O1ii	90.97 (3)	O2vii—Mn1—O5	164.03 (4)
O3ii—Ba1—O1ii	51.86 (3)	O2v—Mn1—O5	94.35 (4)
O3iii—Ba1—O1ii	87.88 (3)	O6vi—Mn1—O4	154.91 (4)
O5—Ba1—O1ii	64.56 (3)	O1ii—Mn1—O4	92.91 (4)
O5i—Ba1—O1ii	105.89 (3)	O2vii—Mn1—O4	119.45 (3)
O6—Ba1—O1iii	90.97 (3)	O2v—Mn1—O4	81.90 (4)
O6i—Ba1—O1iii	114.27 (3)	O5—Mn1—O4	72.70 (3)
O3ii—Ba1—O1iii	87.88 (3)	O2—P1—O1	111.65 (6)
O3iii—Ba1—O1iii	51.86 (3)	O2—P1—O3	111.22 (5)
O5—Ba1—O1iii	105.89 (3)	O1—P1—O3	107.29 (6)
O5i—Ba1—O1iii	64.55 (3)	O2—P1—O4	108.71 (5)
O1ii—Ba1—O1iii	128.34 (4)	O1—P1—O4	111.08 (6)
O4—Fe1—O4iv	120.35 (6)	O3—P1—O4	106.79 (5)
O4—Fe1—O3v	88.85 (4)	O6—P2—O6iv	115.00 (8)
O4iv—Fe1—O3v	94.22 (4)	O6—P2—O5	108.22 (5)
O4—Fe1—O3iii	94.22 (4)	O6iv—P2—O5	112.20 (5)
O4iv—Fe1—O3iii	88.85 (4)	O6—P2—O5iv	112.20 (5)
O3v—Fe1—O3iii	173.83 (5)	O6iv—P2—O5iv	108.22 (5)
O4—Fe1—O5iv	154.09 (4)	O5—P2—O5iv	100.05 (7)

SrMn2Fe(PO4)3	Dx = 3.669 Mg m−3
Mr = 538.25	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbcn	Cell parameters from 2843 reflections
a = 6.4304 (3) Å	θ = 3.3–39.1°
b = 17.8462 (7) Å	µ = 10.00 mm−1
c = 8.4906 (3) Å	T = 296 K
V = 974.37 (7) Å3	Block, dark brown
Z = 4	0.30 × 0.27 × 0.23 mm
F(000) = 1020

Bruker X8 APEX diffractometer	2843 independent reflections
Radiation source: fine-focus sealed tube	2564 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
φ and ω scans	θmax = 39.1°, θmin = 3.3°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −11→10
Tmin = 0.404, Tmax = 0.748	k = −31→31
23889 measured reflections	l = −8→15

Refinement on F2	0 restraints
Least-squares matrix: full	w = 1/[σ2(Fo2) + (0.0183P)2 + 1.2279P] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.021	(Δ/σ)max = 0.001
wR(F2) = 0.048	Δρmax = 1.19 e Å−3
S = 1.08	Δρmin = −0.81 e Å−3
2843 reflections	Extinction correction: SHELXL2014 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
89 parameters	Extinction coefficient: 0.0072 (3)

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

	x	y	z	Uiso*/Ueq
Sr1	0.5000	0.43233 (2)	0.7500	0.00986 (4)
Fe1	1.0000	0.31546 (2)	0.7500	0.00485 (4)
Mn1	0.83818 (3)	0.37163 (2)	0.39547 (2)	0.00679 (4)
P1	0.83555 (5)	0.17749 (2)	0.53581 (3)	0.00571 (5)
P2	1.0000	0.46759 (2)	0.7500	0.00485 (7)
O1	1.02378 (15)	0.12570 (6)	0.54770 (13)	0.01473 (18)
O2	0.66091 (14)	0.15203 (5)	0.64550 (11)	0.00922 (14)
O3	0.76936 (14)	0.17505 (5)	0.36165 (10)	0.00794 (14)
O4	0.89115 (17)	0.25971 (6)	0.57468 (12)	0.01448 (18)
O5	0.89256 (14)	0.41164 (5)	0.63388 (10)	0.00662 (13)
O6	0.82775 (15)	0.51251 (5)	0.82684 (12)	0.00991 (14)

	U11	U22	U33	U12	U13	U23
Sr1	0.00601 (7)	0.01296 (7)	0.01060 (7)	0.000	−0.00134 (5)	0.000
Fe1	0.00567 (9)	0.00423 (8)	0.00466 (8)	0.000	0.00026 (7)	0.000
Mn1	0.00547 (7)	0.00927 (7)	0.00563 (7)	−0.00023 (5)	0.00064 (5)	−0.00056 (5)
P1	0.00382 (10)	0.00858 (11)	0.00473 (10)	−0.00077 (9)	−0.00010 (9)	−0.00167 (8)
P2	0.00502 (15)	0.00357 (13)	0.00597 (15)	0.000	−0.00017 (12)	0.000
O1	0.0066 (4)	0.0237 (5)	0.0139 (4)	0.0062 (3)	−0.0013 (3)	0.0010 (4)
O2	0.0061 (3)	0.0149 (4)	0.0067 (3)	−0.0015 (3)	0.0009 (3)	0.0025 (3)
O3	0.0067 (3)	0.0125 (3)	0.0046 (3)	0.0001 (3)	−0.0012 (3)	−0.0013 (3)
O4	0.0174 (4)	0.0133 (4)	0.0128 (4)	−0.0084 (3)	0.0029 (3)	−0.0074 (3)
O5	0.0085 (3)	0.0062 (3)	0.0052 (3)	−0.0009 (3)	−0.0016 (3)	−0.0006 (2)
O6	0.0085 (3)	0.0073 (3)	0.0140 (4)	0.0019 (3)	0.0015 (3)	−0.0032 (3)

Sr1—O3i	2.6020 (9)	Mn1—O1i	2.0790 (10)
Sr1—O3ii	2.6020 (9)	Mn1—O2v	2.1462 (9)
Sr1—O6iii	2.6296 (9)	Mn1—O6vi	2.1494 (9)
Sr1—O6	2.6296 (10)	Mn1—O2vii	2.1641 (9)
Sr1—O5	2.7351 (9)	Mn1—O5	2.1748 (9)
Sr1—O5iii	2.7351 (9)	Mn1—O4	2.5338 (12)
Sr1—O1i	2.7358 (11)	P1—O1	1.5263 (10)
Sr1—O1ii	2.7358 (11)	P1—O2	1.5281 (9)
Fe1—O4	1.9224 (10)	P1—O3	1.5394 (9)
Fe1—O4iv	1.9224 (10)	P1—O4	1.5459 (10)
Fe1—O3v	1.9818 (9)	P2—O6	1.5149 (9)
Fe1—O3ii	1.9818 (9)	P2—O6iv	1.5149 (9)
Fe1—O5	2.0966 (9)	P2—O5iv	1.5641 (9)
Fe1—O5iv	2.0966 (9)	P2—O5	1.5641 (9)
O3i—Sr1—O3ii	85.14 (4)	O4iv—Fe1—O5	155.20 (4)
O3i—Sr1—O6iii	81.58 (3)	O3v—Fe1—O5	89.60 (4)
O3ii—Sr1—O6iii	161.43 (3)	O3ii—Fe1—O5	82.35 (4)
O3i—Sr1—O6	161.43 (3)	O4—Fe1—O5iv	155.20 (4)
O3ii—Sr1—O6	81.58 (3)	O4iv—Fe1—O5iv	86.54 (4)
O6iii—Sr1—O6	114.07 (4)	O3v—Fe1—O5iv	82.35 (4)
O3i—Sr1—O5	107.18 (3)	O3ii—Fe1—O5iv	89.60 (4)
O3ii—Sr1—O5	60.39 (3)	O5—Fe1—O5iv	70.09 (5)
O6iii—Sr1—O5	136.36 (3)	O1i—Mn1—O2v	169.25 (4)
O6—Sr1—O5	54.77 (3)	O1i—Mn1—O6vi	90.60 (4)
O3i—Sr1—O5iii	60.39 (3)	O2v—Mn1—O6vi	100.11 (4)
O3ii—Sr1—O5iii	107.18 (3)	O1i—Mn1—O2vii	103.58 (4)
O6iii—Sr1—O5iii	54.77 (3)	O2v—Mn1—O2vii	78.47 (4)
O6—Sr1—O5iii	136.36 (3)	O6vi—Mn1—O2vii	85.52 (4)
O5—Sr1—O5iii	164.49 (4)	O1i—Mn1—O5	86.15 (4)
O3i—Sr1—O1i	54.30 (3)	O2v—Mn1—O5	93.44 (4)
O3ii—Sr1—O1i	91.49 (3)	O6vi—Mn1—O5	86.65 (4)
O6iii—Sr1—O1i	91.23 (3)	O2vii—Mn1—O5	167.55 (4)
O6—Sr1—O1i	112.98 (3)	O1i—Mn1—O4	90.54 (4)
O5—Sr1—O1i	64.17 (3)	O2v—Mn1—O4	79.18 (4)
O5iii—Sr1—O1i	109.48 (3)	O6vi—Mn1—O4	157.72 (4)
O3i—Sr1—O1ii	91.49 (3)	O2vii—Mn1—O4	115.78 (3)
O3ii—Sr1—O1ii	54.30 (3)	O5—Mn1—O4	71.23 (3)
O6iii—Sr1—O1ii	112.98 (3)	O1—P1—O2	111.25 (6)
O6—Sr1—O1ii	91.23 (3)	O1—P1—O3	105.40 (6)
O5—Sr1—O1ii	109.48 (3)	O2—P1—O3	111.95 (5)
O5iii—Sr1—O1ii	64.17 (3)	O1—P1—O4	112.17 (6)
O1i—Sr1—O1ii	135.52 (5)	O2—P1—O4	108.80 (6)
O4—Fe1—O4iv	117.67 (7)	O3—P1—O4	107.21 (6)
O4—Fe1—O3v	89.54 (4)	O6—P2—O6iv	116.11 (7)
O4iv—Fe1—O3v	95.53 (4)	O6—P2—O5iv	112.91 (5)
O4—Fe1—O3ii	95.53 (4)	O6iv—P2—O5iv	106.63 (5)
O4iv—Fe1—O3ii	89.54 (4)	O6—P2—O5	106.64 (5)
O3v—Fe1—O3ii	170.19 (5)	O6iv—P2—O5	112.91 (5)
O4—Fe1—O5	86.54 (4)	O5iv—P2—O5	100.66 (7)