Title: Materials Data on Li3VO3F by Materials Project

Abstract

Li3VO3F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one V4+ and one O2- atom. The Li–V bond length is 2.07 Å. The Li–O bond length is 1.85 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 2.12 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one V4+, one O2-, and one F1- atom. The Li–V bond length is 2.10 Å. The Li–O bond length is 2.15 Å. The Li–F bond length is 2.04 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one V4+ and one O2- atom. The Li–V bond length is 2.16 Å. The Li–O bond length is 1.80 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one V4+ and two F1- atoms. The Li–V bond length is 2.20 Å. There are one shorter (2.08 Å) and one longer (2.17 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinatemore » geometry to one V4+ and two O2- atoms. The Li–V bond length is 2.04 Å. There are one shorter (1.91 Å) and one longer (2.33 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one V4+ and two O2- atoms. The Li–V bond length is 1.99 Å. There are one shorter (1.83 Å) and one longer (2.27 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. Both Li–O bond lengths are 2.22 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two V4+ and two O2- atoms. There is one shorter (1.97 Å) and one longer (1.99 Å) Li–V bond length. There is one shorter (1.89 Å) and one longer (2.02 Å) Li–O bond length. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Li–O bond length is 2.05 Å. The Li–F bond length is 2.28 Å. In the eleventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two V4+ and two O2- atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) Li–V bond lengths. There are one shorter (2.05 Å) and one longer (2.23 Å) Li–O bond lengths. In the twelfth Li1+ site, Li1+ is bonded in a distorted linear geometry to two F1- atoms. There are one shorter (1.99 Å) and one longer (2.10 Å) Li–F bond lengths. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 1-coordinate geometry to two Li1+ and one O2- atom. The V–O bond length is 1.69 Å. In the second V4+ site, V4+ is bonded in a 5-coordinate geometry to three Li1+, one O2-, and one F1- atom. The V–O bond length is 2.03 Å. The V–F bond length is 2.13 Å. In the third V4+ site, V4+ is bonded in a distorted square pyramidal geometry to three Li1+, one O2-, and one F1- atom. The V–O bond length is 1.91 Å. The V–F bond length is 2.11 Å. In the fourth V4+ site, V4+ is bonded in a 4-coordinate geometry to two Li1+ and two O2- atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) V–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two F1- atoms. There are one shorter (2.07 Å) and one longer (2.15 Å) O–F bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V4+ and three F1- atoms. There are a spread of O–F bond distances ranging from 1.94–2.23 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one F1- atom. The O–F bond length is 2.16 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two F1- atoms. There are one shorter (1.97 Å) and one longer (2.27 Å) O–F bond lengths. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and three F1- atoms. There are a spread of O–F bond distances ranging from 1.97–2.13 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two F1- atoms. There are one shorter (1.94 Å) and one longer (2.11 Å) O–F bond lengths. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two F1- atoms. There are one shorter (2.22 Å) and one longer (2.33 Å) O–F bond lengths. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one F1- atom. The O–F bond length is 2.01 Å. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+, one V4+, and four O2- atoms to form distorted edge-sharing FLiVO4 octahedra. In the second F1- site, F1- is bonded to one Li1+, one V4+, and four O2- atoms to form distorted edge-sharing FLiVO4 octahedra. In the third F1- site, F1- is bonded in a 6-coordinate geometry to two Li1+ and four O2- atoms. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to two Li1+ and four O2- atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-764917

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; Li3VO3F; F-Li-O-V

OSTI Identifier:

1295449

DOI:

https://doi.org/10.17188/1295449