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

The two orthophosphates BaMn₂Fe(PO₄)₃ and SrMn₂Fe(PO₄)₃ are isotypic and resemble an alluaudite-like structure. The chains characterizing the alluaudite structure are built up from edge-sharing [MnO₆] and [FeO₆] octa­hedra linked by PO₄ tetra­hedra.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](P-O) = 0.001 Å
• R factor = 0.018
• wR factor = 0.044
• Data-to-parameter ratio = 34.7

Structure: II

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](P-O) = 0.001 Å
• R factor = 0.021
• wR factor = 0.048
• Data-to-parameter ratio = 31.9

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C
PLAT974_ALERT_2_C Check Calcd Negative Residual Density on     Ba1      -1.10 eA-3
PLAT975_ALERT_2_C Check Calcd Residual Density  0.55A From      O2       0.50 eA-3
PLAT975_ALERT_2_C Check Calcd Residual Density  0.55A From      O2       0.50 eA-3
PLAT975_ALERT_2_C Check Calcd Residual Density  0.95A From      O1       0.42 eA-3
PLAT975_ALERT_2_C Check Calcd Residual Density  0.47A From      O5       0.40 eA-3

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)  Fe1    --  O5      ..        6.3 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mn1    --  O4      ..       18.3 s.u.
PLAT793_ALERT_4_G The Model has Chirality at P1      (Centro SPGR)          S Verify
PLAT793_ALERT_4_G The Model has Chirality at P2      (Centro SPGR)          S Verify
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          6 Note

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check




Datablock: II


Alert level C
PLAT975_ALERT_2_C Check Calcd Residual Density  0.53A From      O2       0.47 eA-3
PLAT975_ALERT_2_C Check Calcd Residual Density  0.53A From      O2       0.47 eA-3

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)  Fe1    --  O5      ..        7.0 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mn1    --  O6_f    ..       10.0 s.u.
PLAT793_ALERT_4_G The Model has Chirality at P1      (Centro SPGR)          S Verify
PLAT793_ALERT_4_G The Model has Chirality at P2      (Centro SPGR)          S Verify
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          2 Note

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

---

Computing details

For both compounds, data collection: APEX2 (Bruker, 2014); cell refinement: SAINT (Bruker, 2014); data reduction: SAINT (Bruker, 2014); 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) for (I); ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006) for (II). For both compounds, software used to prepare material for publication: publCIF (Westrip, 2010).

(I) Barium dimanganese(II) iron(III) tris(orthophosphate)

Crystal data

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) Å^3	Block, orange
Z = 4	0.32 × 0.25 × 0.22 mm
F(000) = 1092

Data collection

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

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0178P)^2 + 1.2088P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.018	(Δ/σ)max = 0.002
wR(F^2) = 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+0.001xFc^2λ^3/sin(2θ)]^-1/4
89 parameters	Extinction coefficient: 0.00278 (15)

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
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)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

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

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

(II) Strontium dimanganese(II) iron(III) tris(orthophosphate)

Crystal data

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) Å^3	Block, dark brown
Z = 4	0.30 × 0.27 × 0.23 mm
F(000) = 1020

Data collection

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

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0183P)^2 + 1.2279P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.021	(Δ/σ)max = 0.001
wR(F^2) = 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+0.001xFc^2λ^3/sin(2θ)]^-1/4
89 parameters	Extinction coefficient: 0.0072 (3)

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	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)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

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

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