Title: Materials Data on Li4Ti3V3(SbO8)2 by Materials Project

Abstract

Li4Ti3V3(SbO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedramore » that share corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra and edges with four TiO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.68 Å. In the second Sb+0.50+ site, Sb+0.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.63 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Sb+0.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ti4+, and one Sb+0.50+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Ti4+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Ti4+, and two V5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Sb+0.50+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Sb+0.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Sb+0.50+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Sb+0.50+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb+0.50+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Sb+0.50+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Sb+0.50+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Sb+0.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Sb+0.50+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Sb+0.50+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri Jul 21 00:00:00 EDT 2017

Other Number(s):

mp-762067

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li4Ti3V3(SbO8)2; Li-O-Sb-Ti-V

OSTI Identifier:

1292437

DOI:

https://doi.org/10.17188/1292437