Title: Materials Data on Li2Co3SnO8 by Materials Project

Abstract

Li2Co3SnO8 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 four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are three shorter (2.01 Å) and one longer (2.06 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 SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra.more » The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.01 Å) and three longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are twelve inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.03 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.05 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two SnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Sn4+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri Jun 05 00:00:00 EDT 2020

Other Number(s):

mp-1178056

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; Li2Co3SnO8; Co-Li-O-Sn

OSTI Identifier:

1698491

DOI:

https://doi.org/10.17188/1698491