Title: Materials Data on Li2VO2F by Materials Project

Abstract

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with six LiO3F3 octahedra, edges with five VO4F2 octahedra, and edges with seven LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are one shorter (1.97 Å) and two longer (2.20 Å) Li–O bond lengths. There are one shorter (2.04 Å) and two longer (2.07 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with six LiO3F3 octahedra, edges with five VO4F2 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. There are one shorter (2.05 Å) and one longer (2.14 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two equivalent LiO5F octahedra, corners with four VO4F2 octahedra, edgesmore » with four VO4F2 octahedra, and edges with eight LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. The Li–F bond length is 2.61 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. There are one shorter (2.06 Å) and two longer (2.07 Å) Li–F bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with two equivalent LiO5F octahedra, corners with four VO4F2 octahedra, edges with two equivalent VO5F octahedra, and edges with ten LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of V–O bond distances ranging from 1.96–2.07 Å. There are one shorter (2.07 Å) and one longer (2.15 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with two equivalent LiO5F octahedra, corners with four VO4F2 octahedra, edges with two equivalent VO4F2 octahedra, and edges with ten LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. The V–F bond length is 2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two V3+ atoms to form OLi4V2 octahedra that share corners with six OLi4V2 octahedra, edges with five FLi4V2 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi4V2 octahedra, edges with six OLi4V2 octahedra, and edges with six FLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the third O2- site, O2- is bonded to five Li1+ and one V3+ atom to form OLi5V octahedra that share corners with two equivalent OLi5V octahedra, corners with four FLi4V2 octahedra, edges with four FLi4V2 octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with six OLi4V2 octahedra, edges with five FLi4V2 octahedra, and edges with seven OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and two V3+ atoms to form distorted FLi4V2 octahedra that share corners with two equivalent OLi5V octahedra, corners with four FLi4V2 octahedra, edges with two equivalent FLi5V octahedra, and edges with ten OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the second F1- site, F1- is bonded to five Li1+ and one V3+ atom to form distorted FLi5V octahedra that share corners with two equivalent OLi5V octahedra, corners with four FLi4V2 octahedra, edges with two equivalent FLi4V2 octahedra, and edges with ten OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°.« less

Authors:

The Materials Project

Publication Date:

Fri Jul 21 00:00:00 EDT 2017

Other Number(s):

mp-764822

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; Li2VO2F; F-Li-O-V

OSTI Identifier:

1295331

DOI:

https://doi.org/10.17188/1295331