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The quadruple perovskite BiMn7O12 obtained via high-pressure synthesis was investigated by high-resolution synchrotron X-ray powder diffraction over a temperature range of 10 to 295 K. Careful Rietveld analysis reveals triclinic lattice distortion of BiMn7O12 at 295 K, which increases upon cooling to 10 K. Also hkl-dependent anisotropic Bragg reflection shape was introduced to give a precise description of the diffracted intensities. Importantly BiMn7O12 crystal structure was described in the non-centrosymmetric I1 triclinic space group. We also demonstrate the use of irreducible representations analysis (ISODISTORT program) for crystal structure distortion from Im to I1 space group. The irreducible representation which describes crystal structure distortion points towards possible ferroelectricity. Finally anisotropic thermal lattice expansion was observed.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520617000725/gw5047sup1.cif
Contains datablock I

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520617000725/gw5047Isup2.rtv
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520617000725/gw5047sup3.pdf
Definitions of active modes listed as a TOPAS imput file

CCDC reference: 1527727

Computing details top

(I) top
Crystal data top
BiMn7O12β = 108.5971 (5)°
Mr = 785.5γ = 110.3660 (6)°
P1V = 208.06 (1) Å3
a = 6.41033 (4) ÅZ = 1
b = 6.43792 (4) ÅSynchrotron radiation, λ = 0.35415 Å
c = 6.50365 (4) ŵ = 0.55 (1) mm1
α = 108.8596 (5)°T = 10 K
Data collection top
ESRF ID31 beamline
diffractometer
h =
1401 measured reflectionsk =
1401 independent reflectionsl =
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Bi10000
Mn20.5171 (8)0.0405 (8)0.51960.326 (18)
Mn10.5029 (5)0.4600 (5)0.01850.326 (18)
Mn30.0022 (7)0.4513 (7)0.50630.326 (18)
Mn40.5210 (7)0.4566 (4)0.5220 (5)0.326 (18)
Mn50.0045 (7)0.0424 (4)0.5052 (5)0.326 (18)
Mn60.0136 (5)0.4868 (7)0.0247 (5)0.326 (18)
Mn70.4926 (5)0.0519 (7)0.0069 (5)0.326 (18)
O10.830 (2)0.252 (2)0.13590.23 (8)
O20.161 (2)0.629 (2)0.85510.23 (8)
O30.178 (2)0.263 (2)0.50280.23 (8)
O40.822 (2)0.641 (2)0.49280.23 (8)
O50.864 (3)0.106 (2)0.684 (3)0.23 (8)
O60.540 (3)0.777 (2)0.710 (3)0.23 (8)
O70.1666 (18)0.803 (2)0.3696 (17)0.23 (8)
O80.5312 (18)0.147 (2)0.3486 (17)0.23 (8)
O90.303 (2)0.4340 (16)0.1851 (17)0.23 (8)
O100.665 (2)0.8205 (16)0.1613 (17)0.23 (8)
O110.6925 (16)0.472 (2)0.8658 (15)0.23 (8)
O120.3175 (16)0.074 (2)0.8428 (15)0.23 (8)
 

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