Materials Data on Mn3(AsO7)2 by Materials Project

Abstract

Mn3(AsO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.60–2.08 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.01 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom.