Materials Data on Li2Cu5(PO4)4 by Materials Project

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

DOI:https://doi.org/10.17188/1291375· OSTI ID:1291375

Li2Cu5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.65 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.11 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.28 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.24 Å. There are two 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 CuO6 octahedra and corners with five CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with five CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ 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: 1291375
• Report Number(s): mp-759265
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Li-O-P
Li2Cu5(PO4)4
crystal structure