Materials Data on LaMn3V4O12 by Materials Project

Abstract

LaV4Mn3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with eight VO6 octahedra. There are a spread of La–O bond distances ranging from 2.60–2.71 Å. There are four inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the second V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of V–O bond distances ranging from 1.98–2.07 Å. In the third V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of V–O bond distances ranging from 1.93–2.02 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of V–O bond distances ranging from 1.91–2.01 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.13 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two V+3.75+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two V+3.75+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two V+3.75+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two V+3.75+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two V+3.75+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two V+3.75+, and one Mn2+ atom.