Materials Data on Cs3Mn3V4O16 by Materials Project

Abstract

Cs3V4Mn3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.54 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra 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 Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V5+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one V5+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three Mn3+ atoms.