Title: Materials Data on LiCu5(PO4)2 by Materials Project

Abstract

LiCu5(PO4)2 crystallizes in the monoclinic Pm 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 LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with four CuO4 trigonal pyramids. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.49 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CuO4 tetrahedra, corners with three LiO4 tetrahedra, corners withmore » four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.01–2.28 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.09–2.29 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.30 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.06–2.21 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with five CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with five CuO4 trigonal pyramids. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four CuO4 trigonal pyramids. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with six CuO4 trigonal pyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form corner-sharing OLiCu2P tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the ninth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu1+ and one P5+ atom.« less

Authors:

The Materials Project

Publication Date:

Tue Jul 18 00:00:00 EDT 2017

Other Number(s):

mp-778661

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; LiCu5(PO4)2; Cu-Li-O-P

OSTI Identifier:

1305685

DOI:

https://doi.org/10.17188/1305685