Materials Data on LaMn4(BiO4)3 by Materials Project

Abstract

LaMn4(BiO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.68 Å. There are two 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 28–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 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 31–33°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are three inequivalent Bi3+ sites. In the first 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 2.33–2.69 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 2.34–2.66 Å. In the third 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 2.34–2.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Mn3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Mn3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Mn3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Mn3+ and three Bi3+ atoms.