DOI: 10.17188/1682746
title: Materials Data on Mn2AsO5 by Materials Project

description: Mn2AsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four AsO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two MnO6 octahedra, corners with four AsO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 2.01–2.13 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four AsO4 tetrahedra, corners with two MnO5 trigonal bipyramids, edges with two MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two MnO6 octahedra, corners with four AsO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mn–O bond distances ranging from 2.04–2.16 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four AsO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two MnO6 octahedra, corners with four AsO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four AsO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.39 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two MnO6 octahedra, corners with four AsO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Mn–O bond distances ranging from 2.03–2.20 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three MnO6 octahedra and corners with five MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra and corners with three MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra and corners with six MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.50+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.50+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms.