SrMn(II) 2Mn(III)(PO4)3.

The title compound, strontium trimanganese tris-(ortho-phosphate), was synthesized under hydro-thermal conditions. Its structure is isotypic to that of the lead analogue PbMn(II) 2Mn(III)(PO4)3. Two O atoms are in general positions, whereas all others atoms are in special positions. The Sr and one P atom exhibit mm2 symmetry, the Mn(II) atom 2/m symmetry, the Mn(III) atom and the other P atom .2. symmetry and two O atoms are located on mirror planes. The three-dimensional network of the crystal structure is made up of two types of chains running parallel to [010]. One chain is linear and is composed of alternating Mn(III)O6 octa-hedra and PO4 tetra-hedra sharing vertices; the other chain has a zigzag arrangement and is built up from two edge-sharing Mn(II)O6 octa-hedra connected to PO4 tetra-hedra by edges and vertices. The two types of chains are linked through PO4 tetra-hedra, leading to the formation of channels parallel to [100] and [010] in which the Sr(II) ions are located. They are surrounded by eight O atoms in the form of a slightly distorted bicapped trigonal prism.

Related literature

For the isotypic lead analogue, see: Alhakmi et al. (2013 ▶). For compounds with related structures, see: Adam et al. (2009 ▶); Assani et al. (2011a ▶,b ▶,c ▶); Moore & Ito (1979 ▶). For applications of related compounds, see: Trad et al. (2010 ▶). For the by-product phase, see: Moore & Araki (1973 ▶). For bond-valence analysis, see: Brown & Altermatt (1985 ▶).

Experimental

Crystal data

SrMn3(PO4)3

M = 537.35

Orthorhombic,

a = 10.2373 (10) Å

b = 13.8981 (15) Å

c = 6.6230 (6) Å

V = 942.31 (16) Å3

Z = 4

Mo Kα radiation

μ = 10.14 mm−1

T = 296 K

0.28 × 0.15 × 0.12 mm

Data collection

Bruker APEXII diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2009 ▶) T min = 0.164, T max = 0.376

4726 measured reflections

991 independent reflections

877 reflections with I > 2σ(I)

R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.025

wR(F 2) = 0.066

S = 1.04

991 reflections

53 parameters

Δρmax = 0.83 e Å−3

Δρmin = −0.92 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. DOI: 10.1107/S1600536813020977/wm2761sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813020977/wm2761Isup2.hkl

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

SrMn3(PO4)3	F(000) = 1016
Mr = 537.35	Dx = 3.788 Mg m−3
Orthorhombic, Imma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2b 2	Cell parameters from 991 reflections
a = 10.2373 (10) Å	θ = 2.9–33.3°
b = 13.8981 (15) Å	µ = 10.14 mm−1
c = 6.6230 (6) Å	T = 296 K
V = 942.31 (16) Å3	Sheet, brown
Z = 4	0.28 × 0.15 × 0.12 mm

Bruker APEXII diffractometer	991 independent reflections
Radiation source: fine-focus sealed tube	877 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.040
φ and ω scans	θmax = 33.3°, θmin = 2.9°
Absorption correction: multi-scan (SADABS; Bruker, 2009)	h = −15→15
Tmin = 0.164, Tmax = 0.376	k = −21→10
4726 measured reflections	l = −9→10

Refinement on F2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.025	Secondary atom site location: difference Fourier map
wR(F2) = 0.066	w = 1/[σ2(Fo2) + (0.0389P)2] where P = (Fo2 + 2Fc2)/3
S = 1.04	(Δ/σ)max < 0.001
991 reflections	Δρmax = 0.83 e Å−3
53 parameters	Δρmin = −0.92 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 > σ(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	0.0000	0.2500	−0.10600 (6)	0.00886 (11)
Mn1	0.0000	0.5000	0.5000	0.00446 (14)
Mn2	0.2500	0.36768 (4)	0.2500	0.00742 (12)
P1	0.0000	0.2500	0.40707 (15)	0.00402 (19)
P2	0.2500	0.57346 (6)	0.2500	0.00591 (16)
O1	0.0000	0.16039 (16)	0.5390 (3)	0.0089 (4)
O2	0.1174 (2)	0.2500	0.2602 (3)	0.0080 (4)
O3	0.20437 (17)	0.63359 (12)	0.0726 (2)	0.0101 (3)
O4	0.36220 (15)	0.50005 (12)	0.1971 (2)	0.0079 (3)

	U11	U22	U33	U12	U13	U23
Sr1	0.01068 (19)	0.0107 (2)	0.00518 (18)	0.000	0.000	0.000
Mn1	0.0042 (3)	0.0064 (3)	0.0027 (3)	0.000	0.000	0.0000 (2)
Mn2	0.0095 (2)	0.0054 (2)	0.0073 (2)	0.000	−0.00037 (15)	0.000
P1	0.0052 (4)	0.0042 (5)	0.0027 (4)	0.000	0.000	0.000
P2	0.0072 (3)	0.0062 (4)	0.0043 (3)	0.000	0.0006 (2)	0.000
O1	0.0111 (10)	0.0067 (10)	0.0089 (9)	0.000	0.000	0.0021 (8)
O2	0.0075 (10)	0.0099 (10)	0.0065 (10)	0.000	0.0031 (7)	0.000
O3	0.0126 (7)	0.0102 (8)	0.0074 (7)	0.0023 (6)	0.0006 (6)	0.0026 (6)
O4	0.0087 (7)	0.0079 (7)	0.0072 (7)	0.0004 (6)	0.0033 (5)	0.0006 (5)

Sr1—O3i	2.6540 (17)	Mn2—O2	2.1265 (15)
Sr1—O3ii	2.6540 (17)	Mn2—O2xiii	2.1265 (15)
Sr1—O3iii	2.6540 (17)	Mn2—O3i	2.1869 (16)
Sr1—O3iv	2.6540 (17)	Mn2—O3ix	2.1869 (16)
Sr1—O1v	2.660 (2)	Mn2—O4	2.1969 (17)
Sr1—O1vi	2.660 (2)	Mn2—O4xi	2.1969 (17)
Sr1—O2	2.707 (2)	P1—O1vii	1.522 (2)
Sr1—O2vii	2.707 (2)	P1—O1	1.522 (2)
Mn1—O4viii	1.9219 (15)	P1—O2vii	1.546 (2)
Mn1—O4ix	1.9219 (15)	P1—O2	1.546 (2)
Mn1—O4x	1.9219 (15)	P2—O3xi	1.5158 (16)
Mn1—O4xi	1.9219 (15)	P2—O3	1.5158 (16)
Mn1—O1xii	2.244 (2)	P2—O4xi	1.5758 (17)
Mn1—O1vii	2.244 (2)	P2—O4	1.5758 (17)
O3i—Sr1—O3ii	75.12 (8)	O4ix—Mn1—O1xii	94.51 (6)
O3i—Sr1—O3iii	170.43 (7)	O4x—Mn1—O1xii	94.51 (6)
O3ii—Sr1—O3iii	104.06 (8)	O4xi—Mn1—O1xii	85.49 (6)
O3i—Sr1—O3iv	104.06 (8)	O4viii—Mn1—O1vii	94.51 (6)
O3ii—Sr1—O3iv	170.43 (7)	O4ix—Mn1—O1vii	85.49 (6)
O3iii—Sr1—O3iv	75.12 (8)	O4x—Mn1—O1vii	85.49 (6)
O3i—Sr1—O1v	111.04 (5)	O4xi—Mn1—O1vii	94.51 (6)
O3ii—Sr1—O1v	77.78 (4)	O1xii—Mn1—O1vii	180.0
O3iii—Sr1—O1v	77.78 (4)	O2—Mn2—O2xiii	79.45 (9)
O3iv—Sr1—O1v	111.04 (5)	O2—Mn2—O3i	83.60 (7)
O3i—Sr1—O1vi	77.78 (4)	O2xiii—Mn2—O3i	95.69 (7)
O3ii—Sr1—O1vi	111.04 (5)	O2—Mn2—O3ix	95.69 (7)
O3iii—Sr1—O1vi	111.04 (5)	O2xiii—Mn2—O3ix	83.60 (7)
O3iv—Sr1—O1vi	77.78 (4)	O3i—Mn2—O3ix	179.07 (9)
O1v—Sr1—O1vi	55.83 (10)	O2—Mn2—O4	169.37 (7)
O3i—Sr1—O2	64.86 (5)	O2xiii—Mn2—O4	107.77 (6)
O3ii—Sr1—O2	64.86 (5)	O3i—Mn2—O4	87.85 (6)
O3iii—Sr1—O2	105.98 (5)	O3ix—Mn2—O4	92.92 (6)
O3iv—Sr1—O2	105.98 (5)	O2—Mn2—O4xi	107.77 (6)
O1v—Sr1—O2	142.35 (4)	O2xiii—Mn2—O4xi	169.37 (7)
O1vi—Sr1—O2	142.35 (4)	O3i—Mn2—O4xi	92.92 (6)
O3i—Sr1—O2vii	105.98 (5)	O3ix—Mn2—O4xi	87.85 (6)
O3ii—Sr1—O2vii	105.98 (5)	O4—Mn2—O4xi	66.27 (8)
O3iii—Sr1—O2vii	64.86 (5)	O1vii—P1—O1	109.88 (18)
O3iv—Sr1—O2vii	64.86 (5)	O1vii—P1—O2vii	111.19 (6)
O1v—Sr1—O2vii	142.35 (4)	O1—P1—O2vii	111.19 (6)
O1vi—Sr1—O2vii	142.35 (4)	O1vii—P1—O2	111.19 (6)
O2—Sr1—O2vii	52.72 (9)	O1—P1—O2	111.19 (6)
O4viii—Mn1—O4ix	180.0	O2vii—P1—O2	102.03 (17)
O4viii—Mn1—O4x	85.55 (10)	O3xi—P2—O3	113.08 (14)
O4ix—Mn1—O4x	94.45 (10)	O3xi—P2—O4xi	114.15 (9)
O4viii—Mn1—O4xi	94.45 (10)	O3—P2—O4xi	107.75 (9)
O4ix—Mn1—O4xi	85.55 (10)	O3xi—P2—O4	107.75 (9)
O4x—Mn1—O4xi	180.0	O3—P2—O4	114.15 (9)
O4viii—Mn1—O1xii	85.49 (6)	O4xi—P2—O4	99.29 (12)