Materials Data on CsMnBr3O2 by Materials Project

Abstract

CsMnO2Br3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Br atoms to form CsBr8O4 cuboctahedra that share corners with two equivalent CsBr8O4 cuboctahedra, corners with two equivalent MnBr4O2 octahedra, edges with four equivalent CsBr8O4 cuboctahedra, faces with two equivalent CsBr8O4 cuboctahedra, and faces with four equivalent MnBr4O2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (3.38 Å) and two longer (3.55 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.69–4.10 Å. Mn is bonded to two equivalent O and four Br atoms to form distorted MnBr4O2 octahedra that share corners with two equivalent CsBr8O4 cuboctahedra, corners with two equivalent MnBr4O2 octahedra, and faces with four equivalent CsBr8O4 cuboctahedra. The corner-sharing octahedral tilt angles are 69°. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.48 Å) and two longer (2.73 Å) Mn–Br bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom. In the second Br site, Br is bonded in a distorted see-saw-like geometry to two equivalent Cs and two equivalent Mn atoms.