Distrontium trimanganese(II) bis-(hydro-gen-phosphate) bis-(ortho-phosphate).

The title compound, Sr2Mn3(HPO4)2(PO4)2, was synthesized under hydro-thermal conditions. In the structure, one of two Mn atoms is located on an inversion centre, whereas all others atoms are located in general positions. The framework structure is built up from two types of MnO6 octa-hedra (one almost undistorted, one considerably distorted), one PO3OH and one PO4 tetra-hedron. The centrosymmetric MnO6 octa-hedron is linked to two other MnO6 octa-hedra by edge-sharing, forming infinite zigzag chains parallel to [010]. The PO3OH and PO4 tetra-hedra connect these chains through common vertices or edges, resulting in the formation of sheets parallel to (100). The Sr(2+) cation is located in the inter-layer space and is bonded to nine O atoms in form of a distorted polyhedron and enhances the cohesion of the layers. Additional stabilization is achieved by a strong inter-layer O-H⋯O hydrogen bond between the PO3OH and PO4 units. The structure of the title phosphate is isotypic to that of Pb2Mn3(HPO4)2(PO4)2.

Related literature

For isotypic Pb2Mn3(HPO4)2(PO4)2, see: Assani et al. (2012b ▶). For related structures, see: Assani et al. (2012a ▶); Effenberger (1999 ▶). For the thermal stability of similar compounds, see: Morozov et al. (2003 ▶). For applications of phosphates, see: Cheetham et al. (1999 ▶); Viter & Nagornyi (2009 ▶); Forster et al. (2003 ▶); Clearfield (1988 ▶); Joschi et al. (2008 ▶); Trad et al. (2010 ▶).

Experimental

Crystal data

Sr2Mn3(HPO4)2(PO4)2

M = 721.96

Monoclinic,

a = 7.8535 (1) Å

b = 8.7793 (2) Å

c = 9.6165 (2) Å

β = 101.434 (1)°

V = 649.88 (2) Å3

Z = 2

Mo Kα radiation

μ = 11.58 mm−1

T = 296 K

0.33 × 0.24 × 0.12 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2009 ▶) T min = 0.046, T max = 0.215

12425 measured reflections

3138 independent reflections

2874 reflections with I > 2σ(I)

R int = 0.025

Refinement

R[F 2 > 2σ(F 2)] = 0.019

wR(F 2) = 0.045

S = 1.06

3138 reflections

115 parameters

H-atom parameters constrained

Δρmax = 0.58 e Å−3

Δρmin = −0.54 e Å−3

Data collection: APEX2 (Bruker, 2009 ▶); cell refinement: SAINT (Bruker, 2009 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▶) and DIAMOND (Brandenburg, 2006 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536813018898/wm2758sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813018898/wm2758Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Sr2Mn3(HPO4)2(PO4)2	F(000) = 682
Mr = 721.96	Dx = 3.689 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3138 reflections
a = 7.8535 (1) Å	θ = 2.7–36.3°
b = 8.7793 (2) Å	µ = 11.58 mm−1
c = 9.6165 (2) Å	T = 296 K
β = 101.434 (1)°	Sheet, colourless
V = 649.88 (2) Å3	0.33 × 0.24 × 0.12 mm
Z = 2

Bruker APEXII CCD diffractometer	3138 independent reflections
Radiation source: fine-focus sealed tube	2874 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
φ and ω scans	θmax = 36.3°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Bruker (2009)	h = −13→12
Tmin = 0.046, Tmax = 0.215	k = −14→14
12425 measured reflections	l = −16→16

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.019	Hydrogen site location: difference Fourier map
wR(F2) = 0.045	H-atom parameters constrained
S = 1.06	w = 1/[σ2(Fo2) + (0.0211P)2 + 0.239P] where P = (Fo2 + 2Fc2)/3
3138 reflections	(Δ/σ)max = 0.002
115 parameters	Δρmax = 0.58 e Å−3
0 restraints	Δρmin = −0.54 e Å−3

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

Refinement. Refinement of F2 against all reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on all data will be even larger.

	x	y	z	Uiso*/Ueq
Sr1	0.573794 (17)	0.478038 (15)	0.234323 (14)	0.00999 (3)
Mn1	1.0000	0.5000	0.5000	0.00677 (5)
Mn2	0.89650 (3)	0.85638 (2)	0.40357 (2)	0.00891 (4)
P1	0.14462 (4)	0.70256 (4)	0.22974 (3)	0.00542 (6)
P2	0.65079 (4)	0.71451 (4)	0.56233 (3)	0.00649 (6)
O1	0.06059 (13)	0.67784 (12)	0.35944 (10)	0.00966 (17)
O2	0.06622 (13)	0.59473 (11)	0.10796 (10)	0.01019 (17)
O3	0.11920 (13)	0.86980 (11)	0.18530 (11)	0.01016 (17)
O4	0.34252 (13)	0.67330 (12)	0.27411 (10)	0.01050 (17)
O5	0.70244 (14)	0.69325 (14)	0.72158 (10)	0.0141 (2)
O6	0.75819 (13)	0.62546 (12)	0.47491 (11)	0.01179 (18)
O7	0.65059 (15)	0.88211 (12)	0.51673 (11)	0.01383 (19)
O8	0.45824 (13)	0.65486 (13)	0.53325 (11)	0.01209 (19)
H8	0.4169	0.6607	0.4482	0.018*

	U11	U22	U33	U12	U13	U23
Sr1	0.00960 (6)	0.01026 (6)	0.01085 (5)	0.00204 (4)	0.00384 (4)	0.00216 (4)
Mn1	0.00742 (11)	0.00597 (11)	0.00692 (11)	0.00076 (8)	0.00144 (8)	−0.00002 (8)
Mn2	0.00962 (9)	0.00758 (9)	0.00837 (8)	0.00006 (6)	−0.00103 (6)	−0.00030 (6)
P1	0.00572 (12)	0.00557 (12)	0.00475 (12)	−0.00013 (10)	0.00052 (9)	0.00000 (9)
P2	0.00632 (13)	0.00796 (13)	0.00540 (12)	0.00034 (10)	0.00167 (10)	−0.00007 (10)
O1	0.0108 (4)	0.0108 (4)	0.0085 (4)	0.0003 (3)	0.0047 (3)	0.0012 (3)
O2	0.0137 (4)	0.0079 (4)	0.0073 (4)	−0.0001 (3)	−0.0019 (3)	−0.0020 (3)
O3	0.0126 (4)	0.0057 (4)	0.0109 (4)	0.0000 (3)	−0.0007 (3)	0.0021 (3)
O4	0.0064 (4)	0.0154 (5)	0.0093 (4)	0.0019 (3)	0.0007 (3)	0.0004 (3)
O5	0.0105 (4)	0.0256 (6)	0.0055 (4)	−0.0009 (4)	0.0002 (3)	0.0008 (4)
O6	0.0109 (4)	0.0151 (5)	0.0104 (4)	0.0054 (4)	0.0047 (3)	−0.0002 (3)
O7	0.0202 (5)	0.0076 (4)	0.0148 (4)	−0.0001 (4)	0.0061 (4)	0.0003 (3)
O8	0.0074 (4)	0.0203 (5)	0.0083 (4)	−0.0033 (4)	0.0008 (3)	0.0009 (3)

Sr1—O3i	2.5641 (10)	Mn2—O1vi	2.1248 (10)
Sr1—O4	2.5806 (10)	Mn2—O5iii	2.1256 (10)
Sr1—O8ii	2.5775 (11)	Mn2—O2v	2.1875 (9)
Sr1—O7iii	2.5981 (11)	Mn2—O7	2.4079 (12)
Sr1—O5ii	2.7409 (11)	Mn2—O6	2.4609 (11)
Sr1—O4i	2.7599 (11)	P1—O3	1.5312 (10)
Sr1—O6	2.7923 (10)	P1—O2	1.5365 (10)
Sr1—O7i	2.8207 (11)	P1—O1	1.5377 (10)
Sr1—O5iii	3.0680 (12)	P1—O4	1.5494 (10)
Mn1—O6	2.1670 (10)	P2—O5	1.5160 (10)
Mn1—O6iv	2.1670 (10)	P2—O6	1.5201 (11)
Mn1—O3v	2.1672 (9)	P2—O7	1.5352 (11)
Mn1—O3i	2.1672 (9)	P2—O8	1.5721 (11)
Mn1—O1ii	2.1786 (10)	P2—Sr1viii	3.2838 (4)
Mn1—O1vi	2.1786 (10)	O8—H8	0.8200
Mn2—O2vii	2.1189 (10)
O3i—Sr1—O4	148.09 (3)	O6iv—Mn1—O3i	92.85 (4)
O3i—Sr1—O8ii	79.54 (3)	O3v—Mn1—O3i	180.0
O4—Sr1—O8ii	88.83 (3)	O6—Mn1—O1ii	97.99 (4)
O3i—Sr1—O7iii	93.63 (3)	O6iv—Mn1—O1ii	82.01 (4)
O4—Sr1—O7iii	95.05 (3)	O3v—Mn1—O1ii	88.84 (4)
O8ii—Sr1—O7iii	172.09 (3)	O3i—Mn1—O1ii	91.16 (4)
O3i—Sr1—O5ii	118.41 (3)	O6—Mn1—O1vi	82.01 (4)
O4—Sr1—O5ii	74.91 (4)	O6iv—Mn1—O1vi	97.99 (4)
O8ii—Sr1—O5ii	53.21 (3)	O3v—Mn1—O1vi	91.16 (4)
O7iii—Sr1—O5ii	134.52 (3)	O3i—Mn1—O1vi	88.84 (4)
O3i—Sr1—O4i	55.56 (3)	O1ii—Mn1—O1vi	180.0
O4—Sr1—O4i	145.79 (2)	O2vii—Mn2—O1vi	128.50 (4)
O8ii—Sr1—O4i	69.60 (3)	O2vii—Mn2—O5iii	104.08 (4)
O7iii—Sr1—O4i	109.86 (3)	O1vi—Mn2—O5iii	92.78 (4)
O5ii—Sr1—O4i	70.92 (3)	O2vii—Mn2—O2v	77.72 (4)
O3i—Sr1—O6	67.65 (3)	O1vi—Mn2—O2v	92.21 (4)
O4—Sr1—O6	80.44 (3)	O5iii—Mn2—O2v	171.78 (4)
O8ii—Sr1—O6	67.36 (3)	O2vii—Mn2—O7	93.58 (4)
O7iii—Sr1—O6	106.45 (3)	O1vi—Mn2—O7	137.06 (4)
O5ii—Sr1—O6	114.99 (3)	O5iii—Mn2—O7	83.28 (4)
O4i—Sr1—O6	112.72 (3)	O2v—Mn2—O7	88.62 (4)
O3i—Sr1—O7i	122.54 (3)	O2vii—Mn2—O6	154.34 (4)
O4—Sr1—O7i	89.23 (3)	O1vi—Mn2—O6	76.51 (4)
O8ii—Sr1—O7i	117.08 (3)	O5iii—Mn2—O6	77.09 (4)
O7iii—Sr1—O7i	69.95 (4)	O2v—Mn2—O6	97.77 (4)
O5ii—Sr1—O7i	65.75 (3)	O7—Mn2—O6	60.88 (4)
O4i—Sr1—O7i	78.31 (3)	O3—P1—O2	111.57 (5)
O6—Sr1—O7i	168.81 (3)	O3—P1—O1	107.97 (6)
O3i—Sr1—O5iii	93.62 (3)	O2—P1—O1	111.08 (6)
O4—Sr1—O5iii	68.17 (3)	O3—P1—O4	107.70 (6)
O8ii—Sr1—O5iii	123.36 (3)	O2—P1—O4	109.65 (6)
O7iii—Sr1—O5iii	52.59 (3)	O1—P1—O4	108.76 (6)
O5ii—Sr1—O5iii	143.06 (3)	O5—P2—O6	115.38 (6)
O4i—Sr1—O5iii	145.93 (3)	O5—P2—O7	113.04 (6)
O6—Sr1—O5iii	58.42 (3)	O6—P2—O7	107.71 (6)
O7i—Sr1—O5iii	113.67 (3)	O5—P2—O8	101.19 (6)
O6—Mn1—O6iv	180.0	O6—P2—O8	110.48 (6)
O6—Mn1—O3v	92.85 (4)	O7—P2—O8	108.78 (6)
O6iv—Mn1—O3v	87.15 (4)	O5—P2—Mn2	120.08 (4)
O6—Mn1—O3i	87.15 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O8—H8···O4	0.82	1.66	2.4828 (14)	177

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O8—H8⋯O4	0.82	1.66	2.4828 (14)	177