research papers
A novel modification of the CsMnPO4 β-phase was achieved by hydrothermal synthesis at 553 K. The compound crystallizes in the monoclinic system with the basic unit-cell parameters a = 11.0699 (4), b = 11.0819 (6), c = 9.1106 (3) Å, γ = 119.480 (5)o; the modulation vectors are q1 = 0.4a* and q2 = 0.4b*. The structure was determined based on single-crystal X-ray diffraction data obtained from a pseudo-merohedral twin using a superspace approach in the (3 + 2)D symmetry group P11a(a1,b1,0)0(a2,b2,0)0 and refined to R = 0.083 for 10 266 reflections with I > 3σ(I). It is considered as a low-temperature polymorph of CsMnPO4 with the same UUUDDD-type layer topology built by MnO4 and PO4 tetrahedra, and stacked in a framework in the same manner as β-tridymite. Large open channels parallel to the [110] and [001] directions incorporate Cs atoms. All Cs atoms are distributed along the asuper = 55.35 (1) and bsuper = 55.41 (1) axes of the large unit cell with pseudo periods of asuper/5 and bsuper/5 which are broken mainly by the positions of oxygen atoms (orientation of Mn- and P-centered tetrahedra). The β-phase is discussed as a member of the morphotropic series of manganese phosphates with large cations of AMnPO4, where A = Cs, Rb, K and Ag. The title compound is an antiferromagnet with the Neel temperature TN = 4.5 K.
Keywords: hydrothermal synthesis; modulated crystal structure; phosphates; β-tridymite derivatives; polymorphism; transition metals; morphotropic series; antiferromagnetism; pseudo-merohedral twins.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520619009296/bm5113sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619009296/bm5113Isup2.hkl |
B-IncStrDB reference: 15092Eb0vgv
CCDC reference: 1937125
Computing details top
Data collection: CrysAlis PRO 1.171.38.43 (Rigaku OD, 2015); cell refinement: CrysAlis PRO 1.171.38.43 (Rigaku OD, 2015); data reduction: CrysAlis PRO 1.171.38.43 (Rigaku OD, 2015).
(I) top
Crystal data top
CsMnO4P | Z = 8 |
Mr = 282.8 | F(000) = 1016 |
Monoclinic, P11a† | Dx = 3.862 Mg m−3 |
q1 = 0.400000a*; q2 = 0.400000b* | Mo Kα radiation, λ = 0.71073 Å |
a = 11.0699 (4) Å | Cell parameters from 23841 reflections |
b = 11.0819 (6) Å | θ = 3.0–30.5° |
c = 9.1106 (3) Å | µ = 10.31 mm−1 |
β = 90° | T = 293 K |
V = 972.94 (9) Å3 | 0.30 × 0.07 × 0.06 mm |
† Symmetry operations: (1) x1, x2, x3, x4, x5; (2) x1+1/2, x2, −x3, x4, x5. |
Data collection top
Xcalibur, Sapphire3 diffractometer | 140203 independent reflections |
Radiation source: X-ray tube | 10266 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.144 |
Detector resolution: 16.0630 pixels mm-1 | θmax = 30.9°, θmin = 2.6° |
ω scans | h = −16→16 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −16→16 |
Tmin = 0.154, Tmax = 1 | l = −13→12 |
415051 measured reflections |
Refinement top
Refinement on F | 29 constraints |
R[F2 > 2σ(F2)] = 0.083 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.116 | (Δ/σ)max = 0.049 |
S = 2.88 | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
10266 reflections | Extinction coefficient: 1230 (70) |
832 parameters | Absolute structure: 4349 of Friedel pairs used in the refinement |
46 restraints |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cs1 | 0.515752 | 0.219772 | 0.245446 | 0.0171 (3)* | |
Cs2 | 0.4649 (2) | 0.7677 (2) | 0.2585 (3) | 0.0171 (3)* | |
Cs3 | 0.0338 (2) | 0.7244 (2) | 0.2418 (2) | 0.0171 (3)* | |
Cs4 | −0.0276 (2) | 0.2829 (2) | 0.2551 (3) | 0.0171 (3)* | |
Mn1 | 0.6687 (5) | 0.5835 (5) | 0.4230 (4) | 0.0051 (6)* | |
Mn2 | 0.3284 (6) | 0.4075 (6) | 0.0831 (5) | 0.0051 (6)* | |
Mn3 | 0.8385 (6) | 0.9132 (6) | 0.0810 (5) | 0.0051 (6)* | |
Mn4 | 0.1612 (6) | 0.0806 (6) | 0.4171 (5) | 0.0051 (6)* | |
P1 | 0.3172 (8) | 0.4177 (8) | 0.4609 (7) | 0.0029 (7)* | |
P2 | 0.6719 (8) | 0.5824 (8) | 0.0501 (7) | 0.0029 (7)* | |
P3 | 0.1605 (8) | 0.0767 (8) | 0.0407 (7) | 0.0029 (7)* | |
P4 | 0.8369 (8) | 0.9172 (8) | 0.4411 (7) | 0.0029 (7)* | |
O1 | 0.3225 (17) | 0.4344 (17) | 0.2978 (7) | 0.0103 (10)* | |
O2 | 0.6666 (18) | 0.5736 (18) | 0.2106 (8) | 0.0103 (10)* | |
O3 | 0.7387 (18) | 0.2187 (11) | 0.0211 (16) | 0.0103 (10)* | |
O4 | 0.9817 (10) | 1.0057 (17) | 0.5018 (16) | 0.0103 (10)* | |
O5 | 0.9616 (10) | 0.4813 (18) | 0.4750 (15) | 0.0103 (10)* | |
O6 | 0.7711 (14) | 0.5422 (16) | −0.0007 (16) | 0.0103 (10)* | |
O7 | 0.0112 (9) | 0.0167 (18) | 0.0160 (18) | 0.0103 (10)* | |
O8 | 0.0349 (10) | 0.4884 (15) | 0.0206 (16) | 0.0103 (10)* | |
O9 | 0.7160 (17) | 0.7297 (9) | 0.0074 (16) | 0.0103 (10)* | |
O10 | 0.7289 (16) | 0.2686 (10) | 0.4907 (16) | 0.0103 (10)* | |
O11 | 0.7087 (18) | −0.0081 (16) | 0.0340 (15) | 0.0103 (10)* | |
O12 | 0.2669 (17) | 0.7748 (10) | 0.4902 (16) | 0.0103 (10)* | |
O13 | 0.7497 (19) | 0.4953 (19) | 0.4765 (15) | 0.0103 (10)* | |
O14 | 0.8479 (17) | 0.9012 (18) | 0.2803 (8) | 0.0103 (10)* | |
O15 | 0.7520 (17) | 0.9866 (18) | 0.4710 (15) | 0.0103 (10)* | |
O16 | 0.1777 (18) | 0.0845 (18) | 0.1982 (9) | 0.0103 (10)* |
Bond lengths (Å) top
Average | Minimum | Maximum | |
Cs1—Cs1i | 7.12 (10) | 6.85 (10) | 7.43 (10) |
Cs1—Cs1ii | 7.22 (10) | 6.89 (10) | 7.43 (10) |
Cs1—Cs1iii | 7.12 (10) | 6.85 (10) | 7.43 (10) |
Cs1—Cs1iv | 7.22 (10) | 6.89 (10) | 7.43 (10) |
Cs1—Cs2v | 4.76 (8) | 4.47 (9) | 5.03 (9) |
Cs1—Cs2 | 6.37 (9) | 5.98 (9) | 6.71 (9) |
Cs1—Cs2vi | 7.30 (8) | 7.00 (8) | 7.55 (8) |
Cs1—Cs2vii | 7.26 (8) | 6.97 (8) | 7.49 (8) |
Cs1—Cs2iii | 7.28 (8) | 7.00 (8) | 7.56 (8) |
Cs1—Cs2iv | 7.24 (8) | 6.97 (8) | 7.49 (8) |
Cs1—Cs3v | 5.46 (6) | 4.92 (6) | 5.92 (6) |
Cs1—Cs3viii | 5.71 (6) | 5.34 (6) | 6.12 (6) |
Cs1—Cs3ix | 7.14 (10) | 6.86 (10) | 7.36 (10) |
Cs1—Cs3x | 7.29 (10) | 7.09 (10) | 7.55 (10) |
Cs1—Cs3iii | 7.07 (10) | 6.83 (10) | 7.37 (10) |
Cs1—Cs3iv | 7.22 (10) | 6.99 (10) | 7.51 (10) |
Cs1—Cs4 | 6.39 (9) | 6.07 (9) | 6.73 (9) |
Cs1—Cs4viii | 4.76 (8) | 4.48 (9) | 4.95 (9) |
Cs1—Cs4iii | 4.68 (10) | 4.32 (10) | 5.07 (10) |
Cs1—Cs4iv | 4.67 (10) | 4.22 (10) | 4.95 (10) |
Cs1—Mn1 | 3.88 (7) | 3.63 (8) | 4.14 (8) |
Cs1—Mn2 | 3.89 (10) | 3.36 (10) | 4.41 (10) |
Cs1—Mn2iii | 4.27 (8) | 3.82 (8) | 4.51 (8) |
Cs1—Mn3v | 6.21 (10) | 5.94 (10) | 6.55 (10) |
Cs1—Mn3vi | 4.21 (8) | 3.90 (8) | 4.66 (8) |
Cs1—Mn4 | 3.79 (7) | 3.50 (8) | 4.06 (8) |
Cs1—Mn4iv | 4.12 (9) | 3.76 (9) | 4.53 (9) |
Cs1—P1 | 4.28 (10) | 3.95 (10) | 4.55 (10) |
Cs1—P1iv | 3.99 (8) | 3.57 (8) | 4.33 (8) |
Cs1—P2 | 3.94 (9) | 3.65 (9) | 4.17 (9) |
Cs1—P3 | 3.92 (8) | 3.51 (8) | 4.15 (8) |
Cs1—P3iii | 3.80 (10) | 3.36 (10) | 4.06 (10) |
Cs1—P4vii | 4.10 (8) | 3.90 (8) | 4.34 (8) |
Cs1—O1 | 3.94 (13) | 3.34 (13) | 4.48 (13) |
Cs1—O2 | 3.48 (10) | 2.91 (12) | 4.20 (12) |
Cs1—O3 | 3.22 (11) | 2.52 (11) | 3.82 (11) |
Cs1—O3i | 3.92 (11) | 3.21 (11) | 4.48 (11) |
Cs1—O4vii | 3.21 (11) | 2.93 (12) | 3.53 (12) |
Cs1—O5ii | 4.13 (11) | 3.77 (11) | 4.55 (11) |
Cs1—O6 | 3.99 (9) | 3.38 (9) | 4.39 (9) |
Cs1—O7iii | 3.28 (10) | 2.98 (11) | 4.00 (11) |
Cs1—O8iii | 3.78 (11) | 3.20 (12) | 4.17 (12) |
Cs1—O10 | 3.11 (10) | 2.90 (11) | 3.30 (11) |
Cs1—O10ii | 4.24 (11) | 3.86 (11) | 4.50 (11) |
Cs1—O11 | 4.49 (12) | 4.20 (12) | 4.97 (12) |
Cs1—O11i | 4.02 (9) | 3.39 (10) | 4.67 (10) |
Cs1—O12v | 4.86 (8) | 4.55 (9) | 5.08 (9) |
Cs1—O13 | 3.57 (9) | 2.86 (9) | 4.28 (9) |
Cs1—O15vii | 3.81 (9) | 3.34 (9) | 4.41 (9) |
Cs1—O16 | 3.35 (10) | 2.78 (11) | 3.97 (11) |
Cs1—O16iii | 4.98 (11) | 4.45 (11) | 5.46 (11) |
Cs2—Cs2i | 7.27 (9) | 7.03 (9) | 7.47 (9) |
Cs2—Cs2ii | 7.08 (9) | 6.87 (9) | 7.34 (9) |
Cs2—Cs2iii | 7.27 (9) | 7.03 (9) | 7.47 (9) |
Cs2—Cs2iv | 7.08 (9) | 6.87 (9) | 7.34 (9) |
Cs2—Cs3 | 4.57 (9) | 4.33 (9) | 4.73 (9) |
Cs2—Cs3viii | 6.55 (9) | 6.20 (9) | 6.82 (9) |
Cs2—Cs3iii | 4.69 (10) | 4.48 (10) | 4.93 (10) |
Cs2—Cs3iv | 4.69 (10) | 4.40 (10) | 4.93 (10) |
Cs2—Cs4 | 5.46 (5) | 5.21 (6) | 5.78 (6) |
Cs2—Cs4xi | 5.72 (5) | 5.44 (6) | 5.97 (6) |
Cs2—Cs4iii | 7.16 (9) | 6.74 (9) | 7.48 (9) |
Cs2—Cs4iv | 7.00 (9) | 6.71 (9) | 7.25 (9) |
Cs2—Cs4xii | 7.36 (9) | 7.07 (9) | 7.72 (9) |
Cs2—Cs4xiii | 7.20 (9) | 6.72 (9) | 7.58 (9) |
Cs2—Mn1 | 4.01 (9) | 3.68 (9) | 4.24 (9) |
Cs2—Mn1ii | 4.10 (7) | 3.84 (7) | 4.30 (7) |
Cs2—Mn2 | 3.86 (8) | 3.60 (9) | 4.15 (9) |
Cs2—Mn3 | 3.98 (7) | 3.74 (8) | 4.31 (8) |
Cs2—Mn3i | 4.05 (9) | 3.92 (9) | 4.23 (9) |
Cs2—Mn4xiv | 6.08 (9) | 5.52 (9) | 6.55 (9) |
Cs2—Mn4xiii | 4.26 (7) | 3.83 (7) | 4.69 (7) |
Cs2—P1 | 3.86 (7) | 3.30 (8) | 4.27 (8) |
Cs2—P2 | 4.22 (10) | 3.89 (11) | 4.65 (11) |
Cs2—P2i | 4.02 (8) | 3.88 (8) | 4.18 (8) |
Cs2—P3xiv | 6.20 (10) | 5.65 (10) | 6.64 (10) |
Cs2—P3xii | 4.08 (8) | 3.66 (8) | 4.41 (8) |
Cs2—P4 | 3.98 (8) | 3.71 (8) | 4.23 (8) |
Cs2—P4ii | 3.82 (9) | 3.44 (9) | 4.14 (9) |
Cs2—O1 | 3.26 (10) | 2.97 (11) | 3.55 (11) |
Cs2—O2 | 3.84 (13) | 3.24 (14) | 4.74 (14) |
Cs2—O3xiv | 4.91 (8) | 4.42 (9) | 5.38 (9) |
Cs2—O4ii | 3.36 (11) | 2.63 (12) | 3.95 (12) |
Cs2—O5ii | 3.99 (10) | 3.50 (11) | 4.39 (11) |
Cs2—O6i | 3.35 (9) | 2.78 (9) | 3.99 (9) |
Cs2—O7xii | 3.59 (10) | 2.98 (10) | 4.13 (10) |
Cs2—O8 | 4.75 (8) | 4.41 (8) | 5.01 (8) |
Cs2—O8iii | 4.38 (12) | 3.69 (12) | 4.80 (12) |
Cs2—O9 | 3.80 (12) | 3.48 (12) | 4.22 (12) |
Cs2—O9i | 3.55 (11) | 3.18 (11) | 3.94 (11) |
Cs2—O11xiv | 3.34 (8) | 2.89 (9) | 3.93 (9) |
Cs2—O12 | 3.09 (11) | 2.89 (12) | 3.28 (12) |
Cs2—O12iv | 4.03 (11) | 3.74 (12) | 4.25 (12) |
Cs2—O13ii | 3.69 (9) | 2.76 (9) | 4.39 (9) |
Cs2—O14 | 3.77 (10) | 3.28 (10) | 4.17 (10) |
Cs2—O14ii | 4.85 (9) | 4.40 (10) | 5.35 (10) |
Cs2—O15 | 3.49 (9) | 3.02 (9) | 4.16 (9) |
Cs2—O15ii | 4.82 (13) | 4.44 (13) | 5.17 (13) |
Cs3—Cs3i | 7.08 (10) | 6.78 (10) | 7.32 (10) |
Cs3—Cs3ii | 7.27 (10) | 6.90 (10) | 7.56 (10) |
Cs3—Cs3iii | 7.08 (10) | 6.78 (10) | 7.32 (10) |
Cs3—Cs3iv | 7.27 (10) | 6.90 (10) | 7.56 (10) |
Cs3—Cs4 | 4.61 (9) | 4.31 (9) | 4.92 (9) |
Cs3—Cs4xiv | 6.56 (9) | 6.34 (10) | 6.95 (10) |
Cs3—Cs4i | 7.29 (8) | 6.83 (8) | 7.70 (8) |
Cs3—Cs4ii | 7.33 (8) | 6.92 (8) | 7.70 (8) |
Cs3—Cs4xii | 7.27 (8) | 7.02 (8) | 7.63 (8) |
Cs3—Cs4xiii | 7.30 (8) | 6.79 (8) | 7.66 (8) |
Cs3—Mn1xv | 3.92 (7) | 3.50 (8) | 4.24 (8) |
Cs3—Mn1ii | 4.04 (9) | 3.79 (9) | 4.35 (9) |
Cs3—Mn2 | 6.04 (10) | 5.82 (11) | 6.36 (11) |
Cs3—Mn2i | 4.30 (8) | 3.89 (9) | 4.71 (9) |
Cs3—Mn3xv | 3.97 (10) | 3.65 (10) | 4.31 (10) |
Cs3—Mn3i | 4.19 (7) | 3.92 (8) | 4.64 (8) |
Cs3—Mn4xiv | 3.84 (8) | 3.59 (8) | 4.19 (8) |
Cs3—P1ii | 4.08 (8) | 3.88 (8) | 4.34 (8) |
Cs3—P2xv | 3.93 (8) | 3.61 (9) | 4.33 (9) |
Cs3—P2i | 3.78 (10) | 3.54 (11) | 4.03 (11) |
Cs3—P3xiv | 3.91 (9) | 3.65 (9) | 4.36 (9) |
Cs3—P4xv | 4.16 (10) | 3.94 (11) | 4.44 (11) |
Cs3—P4ii | 4.15 (8) | 3.80 (8) | 4.53 (8) |
Cs3—O2xv | 3.60 (10) | 3.04 (11) | 4.48 (11) |
Cs3—O4xv | 4.19 (12) | 3.73 (13) | 4.56 (13) |
Cs3—O5xv | 3.22 (10) | 2.96 (11) | 3.77 (11) |
Cs3—O6xv | 3.44 (9) | 2.82 (9) | 4.04 (9) |
Cs3—O6i | 4.61 (12) | 4.21 (13) | 5.05 (13) |
Cs3—O7xiv | 3.96 (11) | 3.31 (11) | 4.33 (11) |
Cs3—O8 | 3.32 (12) | 2.98 (12) | 3.94 (12) |
Cs3—O9xv | 4.15 (12) | 3.65 (12) | 4.63 (12) |
Cs3—O9i | 3.03 (12) | 2.76 (12) | 3.47 (12) |
Cs3—O11xvi | 3.66 (9) | 3.02 (10) | 4.50 (10) |
Cs3—O12 | 3.28 (11) | 2.91 (12) | 3.86 (12) |
Cs3—O12ii | 4.09 (12) | 3.66 (12) | 4.61 (12) |
Cs3—O13xv | 3.63 (9) | 3.36 (9) | 4.04 (9) |
Cs3—O13ii | 4.98 (13) | 4.57 (13) | 5.29 (13) |
Cs3—O14xv | 3.51 (13) | 3.00 (13) | 4.12 (13) |
Cs3—O15ii | 3.78 (9) | 3.42 (9) | 4.30 (9) |
Cs3—O16xiv | 3.56 (10) | 2.82 (11) | 4.31 (11) |
Cs4—Cs4i | 7.23 (9) | 6.95 (9) | 7.54 (9) |
Cs4—Cs4ii | 7.11 (9) | 6.78 (9) | 7.54 (9) |
Cs4—Cs4iii | 7.23 (9) | 6.95 (9) | 7.54 (9) |
Cs4—Cs4iv | 7.11 (9) | 6.78 (9) | 7.54 (9) |
Cs4—Mn1xv | 5.98 (9) | 5.64 (9) | 6.40 (9) |
Cs4—Mn1ii | 4.17 (7) | 3.87 (7) | 4.40 (7) |
Cs4—Mn2 | 3.82 (8) | 3.41 (8) | 4.35 (8) |
Cs4—Mn2i | 4.02 (9) | 3.66 (9) | 4.41 (9) |
Cs4—Mn2ii | 6.56 (9) | 6.10 (9) | 6.88 (9) |
Cs4—Mn3xvii | 3.95 (8) | 3.61 (8) | 4.22 (8) |
Cs4—Mn4 | 4.03 (9) | 3.60 (9) | 4.39 (9) |
Cs4—Mn4ii | 4.28 (7) | 4.02 (8) | 4.65 (8) |
Cs4—P1 | 3.84 (7) | 3.46 (8) | 4.21 (8) |
Cs4—P1ii | 3.81 (9) | 3.51 (9) | 4.03 (9) |
Cs4—P2xv | 6.04 (10) | 5.66 (11) | 6.48 (11) |
Cs4—P2i | 4.06 (8) | 3.82 (8) | 4.44 (8) |
Cs4—P3 | 4.26 (10) | 4.02 (10) | 4.60 (10) |
Cs4—P3i | 4.09 (8) | 3.76 (8) | 4.36 (8) |
Cs4—P4xvii | 3.95 (8) | 3.68 (8) | 4.41 (8) |
Cs4—O1 | 3.42 (10) | 2.94 (10) | 3.96 (10) |
Cs4—O3xv | 3.18 (10) | 2.81 (10) | 3.51 (10) |
Cs4—O3i | 4.21 (11) | 3.76 (11) | 4.75 (11) |
Cs4—O4xvii | 3.86 (12) | 3.39 (12) | 4.59 (12) |
Cs4—O5xv | 3.04 (10) | 2.63 (11) | 3.40 (11) |
Cs4—O6i | 3.92 (8) | 3.44 (9) | 4.38 (9) |
Cs4—O7 | 3.88 (11) | 3.20 (11) | 4.40 (11) |
Cs4—O8 | 2.97 (11) | 2.57 (11) | 3.65 (11) |
Cs4—O10xv | 3.40 (10) | 3.08 (11) | 3.84 (11) |
Cs4—O10ii | 3.73 (10) | 3.14 (11) | 4.23 (11) |
Cs4—O11xv | 3.72 (8) | 2.95 (9) | 4.21 (9) |
Cs4—O13xv | 4.64 (12) | 4.14 (13) | 5.10 (13) |
Cs4—O13ii | 3.74 (9) | 3.21 (9) | 4.24 (9) |
Cs4—O14xvii | 3.78 (10) | 3.17 (10) | 4.30 (10) |
Cs4—O15xvii | 3.59 (9) | 3.29 (9) | 3.98 (9) |
Cs4—O16 | 3.92 (12) | 3.21 (13) | 4.48 (13) |
Cs4—O16i | 5.09 (9) | 4.47 (9) | 5.65 (9) |
Mn1—Mn2 | 4.52 (7) | 4.09 (7) | 4.96 (7) |
Mn1—Mn3 | 4.46 (7) | 4.02 (7) | 4.75 (7) |
Mn1—P1 | 3.41 (6) | 3.20 (7) | 3.64 (7) |
Mn1—P1iv | 3.19 (9) | 3.08 (9) | 3.27 (9) |
Mn1—P2 | 3.40 (8) | 3.17 (8) | 3.73 (8) |
Mn1—P4 | 3.23 (7) | 3.06 (8) | 3.45 (8) |
Mn1—O1 | 3.54 (9) | 3.14 (10) | 3.97 (10) |
Mn1—O2 | 2.01 (8) | 1.79 (9) | 2.38 (9) |
Mn1—O5ii | 2.22 (7) | 2.19 (7) | 2.25 (7) |
Mn1—O12iv | 2.02 (8) | 1.87 (9) | 2.12 (9) |
Mn1—O13 | 1.74 (12) | 1.67 (13) | 1.83 (13) |
Mn1—O14 | 3.36 (8) | 2.85 (9) | 3.84 (9) |
Mn2—Mn4 | 4.40 (7) | 4.03 (7) | 4.84 (7) |
Mn2—P1 | 3.46 (7) | 3.30 (7) | 3.73 (7) |
Mn2—P2 | 3.33 (8) | 2.97 (8) | 3.60 (8) |
Mn2—P2i | 3.41 (11) | 3.17 (11) | 3.80 (11) |
Mn2—P3 | 3.24 (8) | 2.82 (9) | 3.56 (9) |
Mn2—O1 | 2.02 (8) | 1.79 (9) | 2.40 (9) |
Mn2—O2 | 3.50 (9) | 2.72 (10) | 4.00 (10) |
Mn2—O3i | 2.12 (9) | 1.68 (11) | 2.56 (11) |
Mn2—O6i | 2.08 (12) | 1.72 (13) | 2.63 (13) |
Mn2—O8iii | 2.25 (9) | 1.76 (10) | 2.72 (10) |
Mn2—O16 | 3.36 (10) | 2.55 (11) | 4.15 (11) |
Mn3—P2 | 3.22 (8) | 2.74 (9) | 3.65 (9) |
Mn3—P3xi | 3.14 (7) | 2.81 (7) | 3.36 (7) |
Mn3—P3xii | 3.46 (10) | 3.12 (10) | 3.85 (10) |
Mn3—P4 | 3.29 (6) | 3.19 (6) | 3.36 (6) |
Mn3—O2 | 3.53 (10) | 2.57 (11) | 4.22 (11) |
Mn3—O7xi | 1.83 (7) | 1.75 (7) | 1.89 (7) |
Mn3—O9 | 1.99 (8) | 1.50 (10) | 2.40 (10) |
Mn3—O11xiv | 2.10 (12) | 1.87 (12) | 2.34 (12) |
Mn3—O14 | 1.89 (7) | 1.81 (7) | 1.95 (7) |
Mn3—O16xi | 3.49 (9) | 2.72 (10) | 4.23 (10) |
Mn4—P1 | 3.29 (7) | 3.01 (7) | 3.48 (7) |
Mn4—P3 | 3.44 (8) | 3.16 (8) | 3.90 (8) |
Mn4—P4xvii | 3.14 (7) | 2.82 (8) | 3.44 (8) |
Mn4—P4vii | 3.50 (9) | 3.31 (10) | 3.64 (10) |
Mn4—O4xvii | 1.93 (8) | 1.65 (10) | 2.14 (10) |
Mn4—O10ii | 2.05 (7) | 1.98 (8) | 2.11 (8) |
Mn4—O14xvii | 3.32 (8) | 2.75 (9) | 3.76 (9) |
Mn4—O15vii | 2.07 (12) | 1.98 (13) | 2.13 (13) |
Mn4—O16 | 2.09 (8) | 1.75 (9) | 2.46 (9) |
P1—O1 | 1.53 (8) | 1.52 (8) | 1.55 (8) |
P1—O5ii | 1.53 (7) | 1.51 (8) | 1.55 (8) |
P1—O10ii | 1.53 (7) | 1.52 (7) | 1.55 (7) |
P1—O13ii | 1.53 (12) | 1.51 (13) | 1.55 (13) |
P2—O2 | 1.53 (9) | 1.51 (10) | 1.55 (10) |
P2—O6 | 1.53 (12) | 1.52 (13) | 1.54 (13) |
P2—O8iii | 1.53 (8) | 1.52 (9) | 1.54 (9) |
P2—O9 | 1.53 (10) | 1.50 (11) | 1.55 (11) |
P3—O3i | 1.53 (9) | 1.52 (10) | 1.54 (10) |
P3—O7 | 1.53 (8) | 1.52 (9) | 1.54 (9) |
P3—O11i | 1.53 (12) | 1.52 (13) | 1.54 (13) |
P3—O16 | 1.53 (9) | 1.52 (9) | 1.54 (9) |
P4—O4 | 1.53 (8) | 1.51 (9) | 1.55 (9) |
P4—O12iv | 1.53 (9) | 1.51 (10) | 1.55 (10) |
P4—O14 | 1.53 (7) | 1.52 (8) | 1.54 (8) |
P4—O15 | 1.53 (14) | 1.51 (14) | 1.55 (14) |
O2—O9 | 2.47 (11) | 2.21 (13) | 2.59 (13) |
Symmetry codes: (i) x1−1/2, x2, −x3, x4, x5; (ii) x1−1/2, x2, −x3+1, x4, x5; (iii) x1+1/2, x2, −x3, x4, x5; (iv) x1+1/2, x2, −x3+1, x4, x5; (v) x1, x2−1, x3, x4, x5; (vi) x1−1/2, x2−1, −x3, x4, x5; (vii) x1−1/2, x2−1, −x3+1, x4, x5; (viii) x1+1, x2, x3, x4, x5; (ix) x1+1/2, x2−1, −x3, x4, x5; (x) x1+1/2, x2−1, −x3+1, x4, x5; (xi) x1+1, x2+1, x3, x4, x5; (xii) x1+1/2, x2+1, −x3, x4, x5; (xiii) x1+1/2, x2+1, −x3+1, x4, x5; (xiv) x1, x2+1, x3, x4, x5; (xv) x1−1, x2, x3, x4, x5; (xvi) x1−1/2, x2+1, −x3, x4, x5; (xvii) x1−1, x2−1, x3, x4, x5. |