Materials Data on LaHo3Mn8O20 by Materials Project

Abstract

Ho3LaMn8O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.54 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.34–2.45 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.52 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.59 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 48–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 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 49–59°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 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 49–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 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 48–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.08 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 1.90–1.97 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 1.89–1.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one La3+, and two Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Mn+3.50+ atoms.