Materials Data on LiCuPO4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1298693· OSTI ID:1298693

LiCuPO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent LiO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, edges with two equivalent PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.07–2.45 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with five equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, an edgeedge with one LiO6 pentagonal pyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.25 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 pentagonal pyramids, corners with five equivalent CuO5 trigonal bipyramids, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra.

• 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: 1298693
• Report Number(s): mp-769274
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Li-O-P
LiCuPO4
crystal structure