Materials Data on LiCuBO3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1289034· OSTI ID:1289034

LiCuBO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CuO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.14 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one B3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1289034
• Report Number(s): mp-753471
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cu-Li-O
LiCuBO3
crystal structure