Crystal structure of strontium dicobalt iron(III) tris­(orthophosphate): SrCo₂Fe(PO₄)₃

The transition metal orthophosphate, SrCo₂Fe(PO₄)₃, crystallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are built up from edge-sharing [CoO₆] octa­hedra linked together by PO₄ tetra­hedra.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](P-O) = 0.001 Å
• R factor = 0.017
• wR factor = 0.046
• Data-to-parameter ratio = 24.0

checkCIF/PLATON results

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Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.25 Check
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co1    --  O4      ..        6.7 s.u.
PLAT793_ALERT_4_G The Model has Chirality at P1      (Centro SPGR)          R Verify
PLAT793_ALERT_4_G The Model has Chirality at P2      (Centro SPGR)          S Verify

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   0 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
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Computing details

Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

Strontium dicobalt iron(III) tris(orthophosphate)

Crystal data

SrCo2Fe(PO4)3	Dx = 4.011 Mg m^−3
Mr = 546.24	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Imma	Cell parameters from 1297 reflections
a = 10.4097 (2) Å	θ = 3.1–37.6°
b = 13.2714 (3) Å	µ = 11.64 mm^−1
c = 6.5481 (2) Å	T = 296 K
V = 904.63 (4) Å^3	Block, brown
Z = 4	0.30 × 0.27 × 0.21 mm
F(000) = 1036

Data collection

Bruker X8 APEX diffractometer	1297 independent reflections
Radiation source: fine-focus sealed tube	1243 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.030
φ and ω scans	θmax = 37.6°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −17→17
Tmin = 0.595, Tmax = 0.747	k = −22→19
10008 measured reflections	l = −11→11

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0245P)^2 + 0.761P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.017	(Δ/σ)max < 0.001
wR(F^2) = 0.046	Δρmax = 1.00 e Å^−3
S = 1.16	Δρmin = −0.74 e Å^−3
1297 reflections	Extinction correction: SHELXL2014 (Sheldrick, 2014b), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
54 parameters	Extinction coefficient: 0.0131 (4)

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Sr1	1.0000	0.7500	0.59715 (3)	0.00785 (6)
Co1	0.7500	0.63284 (2)	0.2500	0.00537 (6)
Fe1	0.5000	0.5000	0.5000	0.00392 (7)
P1	1.0000	0.7500	0.09098 (8)	0.00336 (9)
P2	0.7500	0.42747 (3)	0.2500	0.00388 (7)
O1	1.0000	0.65633 (9)	−0.04439 (19)	0.00660 (18)
O2	0.88277 (11)	0.7500	0.23618 (18)	0.00607 (18)
O3	0.71075 (8)	0.36360 (6)	0.06735 (14)	0.00776 (14)
O4	0.63833 (7)	0.50376 (6)	0.29533 (14)	0.00600 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.00819 (9)	0.01003 (10)	0.00534 (9)	0.000	0.000	0.000
Co1	0.00533 (9)	0.00376 (10)	0.00704 (10)	0.000	0.00073 (6)	0.000
Fe1	0.00292 (11)	0.00439 (13)	0.00443 (12)	0.000	0.000	0.00015 (9)
P1	0.00344 (18)	0.0029 (2)	0.0038 (2)	0.000	0.000	0.000
P2	0.00410 (14)	0.00365 (17)	0.00388 (14)	0.000	0.00051 (10)	0.000
O1	0.0081 (4)	0.0045 (5)	0.0073 (4)	0.000	0.000	−0.0017 (4)
O2	0.0046 (4)	0.0073 (5)	0.0063 (4)	0.000	0.0020 (3)	0.000
O3	0.0094 (3)	0.0075 (3)	0.0064 (3)	−0.0017 (3)	0.0003 (3)	−0.0023 (2)
O4	0.0050 (3)	0.0057 (3)	0.0074 (3)	0.0013 (2)	0.0021 (2)	0.0006 (2)

Geometric parameters (Å, º)

Sr1—O1^i	2.6561 (13)	Fe1—O4	1.9678 (8)
Sr1—O1^ii	2.6561 (13)	Fe1—O4^xi	1.9678 (8)
Sr1—O2^iii	2.6600 (12)	Fe1—O4^xii	1.9678 (8)
Sr1—O2	2.6600 (12)	Fe1—O4^xiii	1.9678 (8)
Sr1—O3^iv	2.6690 (9)	Fe1—O1^iv	2.0950 (12)
Sr1—O3^v	2.6690 (9)	Fe1—O1^xiv	2.0950 (12)
Sr1—O3^vi	2.6690 (9)	P1—O1^iii	1.5268 (12)
Sr1—O3^vii	2.6690 (9)	P1—O1	1.5268 (12)
Co1—O2	2.0824 (8)	P1—O2^iii	1.5470 (12)
Co1—O2^viii	2.0824 (8)	P1—O2	1.5470 (12)
Co1—O4^ix	2.0913 (8)	P2—O3	1.5219 (9)
Co1—O4	2.0914 (8)	P2—O3^ix	1.5219 (9)
Co1—O3^x	2.1183 (9)	P2—O4	1.5698 (8)
Co1—O3^iv	2.1183 (9)	P2—O4^ix	1.5698 (8)
O1^i—Sr1—O1^ii	55.81 (5)	O2^viii—Co1—O3^x	84.14 (4)
O1^i—Sr1—O2^iii	141.74 (2)	O4^ix—Co1—O3^x	89.21 (3)
O1^ii—Sr1—O2^iii	141.74 (2)	O4—Co1—O3^x	92.88 (3)
O1^i—Sr1—O2	141.74 (2)	O2—Co1—O3^iv	84.14 (4)
O1^ii—Sr1—O2	141.74 (2)	O2^viii—Co1—O3^iv	93.94 (4)
O2^iii—Sr1—O2	54.61 (5)	O4^ix—Co1—O3^iv	92.89 (3)
O1^i—Sr1—O3^iv	109.21 (2)	O4—Co1—O3^iv	89.21 (3)
O1^ii—Sr1—O3^iv	78.48 (2)	O3^x—Co1—O3^iv	177.44 (5)
O2^iii—Sr1—O3^iv	108.19 (3)	O4—Fe1—O4^xi	94.07 (5)
O2—Sr1—O3^iv	63.77 (3)	O4—Fe1—O4^xii	85.93 (5)
O1^i—Sr1—O3^v	78.48 (2)	O4^xi—Fe1—O4^xii	180.0
O1^ii—Sr1—O3^v	109.21 (2)	O4—Fe1—O4^xiii	180.0
O2^iii—Sr1—O3^v	63.77 (3)	O4^xi—Fe1—O4^xiii	85.93 (5)
O2—Sr1—O3^v	108.19 (3)	O4^xii—Fe1—O4^xiii	94.07 (5)
O3^iv—Sr1—O3^v	171.61 (4)	O4—Fe1—O1^iv	86.02 (3)
O1^i—Sr1—O3^vi	78.48 (2)	O4^xi—Fe1—O1^iv	86.02 (3)
O1^ii—Sr1—O3^vi	109.21 (2)	O4^xii—Fe1—O1^iv	93.98 (3)
O2^iii—Sr1—O3^vi	108.19 (3)	O4^xiii—Fe1—O1^iv	93.98 (3)
O2—Sr1—O3^vi	63.77 (3)	O4—Fe1—O1^xiv	93.98 (3)
O3^iv—Sr1—O3^vi	68.78 (4)	O4^xi—Fe1—O1^xiv	93.98 (3)
O3^v—Sr1—O3^vi	110.56 (4)	O4^xii—Fe1—O1^xiv	86.02 (3)
O1^i—Sr1—O3^vii	109.21 (2)	O4^xiii—Fe1—O1^xiv	86.02 (3)
O1^ii—Sr1—O3^vii	78.48 (2)	O1^iv—Fe1—O1^xiv	180.0
O2^iii—Sr1—O3^vii	63.77 (3)	O1^iii—P1—O1	109.01 (10)
O2—Sr1—O3^vii	108.19 (3)	O1^iii—P1—O2^iii	110.91 (3)
O3^iv—Sr1—O3^vii	110.56 (4)	O1—P1—O2^iii	110.91 (3)
O3^v—Sr1—O3^vii	68.78 (4)	O1^iii—P1—O2	110.91 (3)
O3^vi—Sr1—O3^vii	171.61 (4)	O1—P1—O2	110.91 (3)
O2—Co1—O2^viii	83.39 (5)	O2^iii—P1—O2	104.15 (9)
O2—Co1—O4^ix	103.68 (3)	O3—P2—O3^ix	112.30 (7)
O2^viii—Co1—O4^ix	170.65 (4)	O3—P2—O4	108.00 (5)
O2—Co1—O4	170.65 (4)	O3^ix—P2—O4	114.17 (5)
O2^viii—Co1—O4	103.68 (3)	O3—P2—O4^ix	114.17 (5)
O4^ix—Co1—O4	70.01 (4)	O3^ix—P2—O4^ix	108.00 (5)
O2—Co1—O3^x	93.94 (4)	O4—P2—O4^ix	99.68 (6)

Symmetry codes: (i) −x+2, −y+3/2, z+1; (ii) x, y, z+1; (iii) −x+2, −y+3/2, z; (iv) −x+3/2, −y+1, z+1/2; (v) x+1/2, y+1/2, z+1/2; (vi) −x+3/2, y+1/2, z+1/2; (vii) x+1/2, −y+1, z+1/2; (viii) −x+3/2, −y+3/2, −z+1/2; (ix) −x+3/2, y, −z+1/2; (x) x, −y+1, −z; (xi) −x+1, y, z; (xii) x, −y+1, −z+1; (xiii) −x+1, −y+1, −z+1; (xiv) x−1/2, y, −z+1/2.