Title: Materials Data on Li2V3CoO8 by Materials Project

Abstract

Li2V3CoO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six VO6 octahedra. There are three shorter (2.13 Å) and three longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with sixmore » VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six VO6 octahedra. There are three shorter (2.13 Å) and three longer (2.17 Å) Li–O bond lengths. There are twelve inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.99 Å) and one longer (2.00 Å) Co–O bond length. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.99 Å) and one longer (2.00 Å) Co–O bond length. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Co–O bond lengths are 1.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with twelve OLiV2Co trigonal pyramids and edges with three OLi2V2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with three OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with eleven OLi2V2 trigonal pyramids and edges with three OLiV2Co trigonal pyramids. In the sixth O2- site, O2- is bonded to three V4+ and one Co2+ atom to form distorted OV3Co trigonal pyramids that share corners with twelve OLi2V2 trigonal pyramids and edges with three OLiV2Co trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with twelve OLi2V2 trigonal pyramids, an edgeedge with one OV3Co tetrahedra, and edges with two OLiV2Co trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with twelve OLi2V2 trigonal pyramids, an edgeedge with one OV3Co tetrahedra, and edges with two OLiV2Co trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with three OLiV2Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with ten OLi2V2 trigonal pyramids, and edges with three OLiV2Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to three V4+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OV3Co tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, an edgeedge with one OV3Co tetrahedra, and edges with two OLiV2Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with two OLiV3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with two OLiV3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with two OLi2V2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rec« less

Authors:

The Materials Project

Publication Date:

Fri Jun 05 00:00:00 EDT 2020

Other Number(s):

mp-1177869

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; Li2V3CoO8; Co-Li-O-V

OSTI Identifier:

1749476

DOI:

https://doi.org/10.17188/1749476