Title: Materials Data on Li5Cu3(SbO5)2 by Materials Project

Abstract

Li5Cu3(SbO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent SbO6 octahedra, corners with three equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–28°. There are a spread of Li–O bond distances ranging from 2.01–2.71 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalentmore » SbO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.16 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Cu–O bond distances ranging from 2.05–2.66 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Sb–O bond distances ranging from 1.98–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two equivalent Cu+1.67+, and one Sb5+ atom to form distorted OLi2Cu2Sb trigonal bipyramids that share corners with nine OLi2Cu3Sb octahedra, edges with seven OLi2Cu3Sb octahedra, and an edgeedge with one OLi2Cu2Sb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–82°. In the second O2- site, O2- is bonded to two equivalent Li1+, three Cu+1.67+, and one Sb5+ atom to form distorted OLi2Cu3Sb octahedra that share corners with five OLi2Cu3Sb octahedra, corners with three equivalent OLi2Cu2Sb trigonal bipyramids, edges with eight OLi2Cu3Sb octahedra, and edges with two equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Sb5+ atoms to form distorted OLi4Sb2 octahedra that share corners with five OLi2Cu3Sb octahedra, a cornercorner with one OLi2Cu2Sb trigonal bipyramid, edges with ten OLi2Cu3Sb octahedra, and edges with two equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–14°. In the fourth O2- site, O2- is bonded to three Li1+, two Cu+1.67+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with five OLi2Cu3Sb octahedra, corners with three equivalent OLi2Cu2Sb trigonal bipyramids, edges with nine OLi2Cu3Sb octahedra, and an edgeedge with one OLi2Cu2Sb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to four Li1+, one Cu+1.67+, and one Sb5+ atom to form OLi4CuSb octahedra that share corners with four OLi2Cu3Sb octahedra, corners with two equivalent OLi2Cu2Sb trigonal bipyramids, edges with ten OLi2Cu3Sb octahedra, and edges with two equivalent OLi2Cu2Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–5°.« less

Publication Date:

Sun May 03 00:00:00 EDT 2020

Other Number(s):

mp-756553

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Cu-Li-O-Sb; Li5Cu3(SbO5)2; crystal structure

OSTI Identifier:

1290553

DOI:

https://doi.org/10.17188/1290553