DOI: 10.17188/1718177
title: Materials Data on MnBiO3 by Materials Project

description: BiMnO3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.91 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.38 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.61 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.96 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to two Mn3+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OMn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to two Mn3+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OMn2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Mn3+ and two Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Mn3+ and two Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra.