Title: Materials Data on Li2CrCo3O8 by Materials Project

Abstract

Li2CrCo3O8 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 CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharingmore » octahedra tilt angles range from 56–61°. There is one shorter (1.93 Å) and three longer (1.96 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.01 Å. In the fourth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. There are twelve inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the sixth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the seventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the eighth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the ninth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 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 tenth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the eleventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the twelfth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There is five shorter (1.92 Å) and one longer (1.93 Å) Co–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with three OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with four OLiCo3 tetrahedra and corners with four OLiCrCo2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCrCo2 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, and edges with three OLiCrCo2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with six OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and corners with four OLiCrCo2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, and edges with two OLiCrCo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, edges with two OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCrCo2 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with two OLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with three OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCrCo2 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, edges with two OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to« less

Authors:

The Materials Project

Publication Date:

Fri Jun 05 00:00:00 EDT 2020

Other Number(s):

mp-762609

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; Li2CrCo3O8; Co-Cr-Li-O

OSTI Identifier:

1292774

DOI:

https://doi.org/10.17188/1292774