Materials Data on La3Mn8BiO20 by Materials Project

Abstract

La3Mn8BiO20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.60 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.61 Å. There are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.12 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.65 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.50+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.50+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Mn+3.50+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.50+ atoms.