DOI: 10.17188/1294660
title: Materials Data on Li10Mn3V5O16 by Materials Project

description: Li10V5Mn3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with four MnO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.13–2.31 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–66°. There are a spread of Li–O bond distances ranging from 1.89–1.92 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.15–2.31 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.53 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with five VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Li–O bond distances ranging from 1.88–1.92 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.59 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 2.04–2.15 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of V–O bond distances ranging from 2.06–2.17 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of V–O bond distances ranging from 2.03–2.18 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 2.01–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom. In the second O2- site, O2- is bonded to three Li1+ and three V+3.20+ atoms to form edge-sharing OLi3V3 octahedra. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one V+3.20+, and two Mn2+ atoms. In the fifth O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form distorted edge-sharing OLi3MnV2 pentagonal pyramids. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form OLi3MnV2 octahedra that share edges with four OLi3V3 octahedra and edges with two OLi3MnV2 pentagonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form OLi3MnV2 octahedra that share edges with four OLi3V3 octahedra and edges with two OLi3MnV2 pentagonal pyramids. In the ninth O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form OLi3MnV2 octahedra that share edges with four OLi3Mn2V octahedra and edges with two OLi3MnV2 pentagonal pyramids. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one V+3.20+, and two Mn2+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+, two V+3.20+, and one Mn2+ atom to form OLi3MnV2 octahedra that share edges with four OLi3Mn2V octahedra and edges with two OLi3MnV2 pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, one V+3.20+, and two Mn2+ atoms to form distorted edge-sharing OLi3Mn2V pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, one V+3.20+, and two Mn2+ atoms to form edge-sharing OLi3Mn2V octahedra. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two V+3.20+, and one Mn2+ atom.