Title: Materials Data on Li4Cr3Ni3(SbO8)2 by Materials Project

Abstract

Li4Cr3Ni3(SbO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 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 SbO6 octahedra, corners with four CrO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners withmore » four NiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.87–2.10 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.86–2.08 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ni–O bond distances ranging from 1.98–2.17 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.95–2.15 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Ni2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with three OLiCr2Ni tetrahedra, a cornercorner with one OLiCrNiSb trigonal pyramid, an edgeedge with one OLiCrNiSb tetrahedra, and an edgeedge with one OLiCrNiSb trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form distorted OLiCr2Ni tetrahedra that share corners with two equivalent OLiCrNiSb tetrahedra and corners with four OLiCr2Sb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Ni2+ atoms to form corner-sharing OLiCrNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Ni2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr4+, one Ni2+, and one Sb5+ atom to form distorted OLiCrNiSb trigonal pyramids that share corners with three OLiCr2Ni tetrahedra, a cornercorner with one OLiCr2Sb trigonal pyramid, an edgeedge with one OLiCrNiSb tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Cr4+, one Ni2+, and one Sb5+ atom to form distorted OLiCrNiSb tetrahedra that share corners with two equivalent OLiCr2Ni tetrahedra, corners with two OLiCr2Sb trigonal pyramids, and edges with two OLiCrNiSb trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ni2+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Ni2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Ni2+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Ni2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Ni2+, and one Sb5+ atom to form distorted corner-sharing OLiNi2Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Ni2+, and one Sb5+ atom.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-774232

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; Li4Cr3Ni3(SbO8)2; Cr-Li-Ni-O-Sb

OSTI Identifier:

1302421

DOI:

https://doi.org/10.17188/1302421