Title: Materials Data on Li4Cu3Ni3(WO8)2 by Materials Project

Abstract

Li4Ni3Cu3(WO8)2 is Hausmannite-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 CuO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.85–2.00 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 equivalent CuO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedramore » tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 1.88–2.10 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 NiO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of W–O bond distances ranging from 1.87–2.31 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of W–O bond distances ranging from 1.85–2.16 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ni–O bond distances ranging from 2.02–2.08 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Ni–O bond distances ranging from 1.95–2.13 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–O bond distances ranging from 1.86–2.48 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cu–O bond distances ranging from 1.86–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, one Ni+3.33+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Ni+3.33+, and two equivalent Cu2+ atoms to form distorted OLiCu2Ni tetrahedra that share corners with three equivalent OLiCu2Ni tetrahedra and corners with two equivalent OLiCuNiW trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Ni+3.33+, and two equivalent Cu2+ atoms to form corner-sharing OLiCu2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni+3.33+, and one Cu2+ atom to form OLiCuNi2 tetrahedra that share corners with three equivalent OLiCuNi2 tetrahedra and corners with four equivalent OLiCuNiW trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, one Ni+3.33+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Ni+3.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one W6+, one Ni+3.33+, and one Cu2+ atom to form distorted OLiCuNiW trigonal pyramids that share corners with three OLiCu2Ni tetrahedra, a cornercorner with one OLiCuNiW trigonal pyramid, an edgeedge with one OLiCuNi2 tetrahedra, and an edgeedge with one OLiCuNiW trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni+3.33+, and one Cu2+ atom to form distorted OLiCuNi2 tetrahedra that share corners with three equivalent OLiCuNi2 tetrahedra and edges with two equivalent OLiCuNiW trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, one Ni+3.33+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Ni+3.33+ atoms.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-773508

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; Li4Cu3Ni3(WO8)2; Cu-Li-Ni-O-W

OSTI Identifier:

1301921

DOI:

https://doi.org/10.17188/1301921