Title: Materials Data on Li4Cr3Co3(WO8)2 by Materials Project

Abstract

Li4Cr3Co3(WO8)2 is Spinel-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 four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.82–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. Themore » corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.82–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.12 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–O bond distances ranging from 1.96–2.12 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.94–2.24 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two equivalent Cr3+ atoms to form distorted OLiCr2W tetrahedra that share corners with four OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2Co tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with three equivalent OLiCr2Co tetrahedra, corners with two equivalent OLiCrCoW trigonal pyramids, and edges with three OLiCr2W tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co+2.33+ atom to form corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Co+2.33+ atoms to form corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom to form distorted OLiCrCoW tetrahedra that share corners with four OLiCr2W tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2W tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Co+2.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom to form distorted OLiCrCoW trigonal pyramids that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCoW trigonal pyramid, and edges with two OLiCrCoW trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Co+2.33+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with six OLiCr2W tetrahedra and edges with two equivalent OLiCrCoW trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, and two equivalent Co+2.33+ atoms.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-849422

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; Li4Cr3Co3(WO8)2; Co-Cr-Li-O-W

OSTI Identifier:

1308245

DOI:

https://doi.org/10.17188/1308245