Materials Data on Cu4(PO4)3 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744977· OSTI ID:1744977

Cu4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.96 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu+2.25+ 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: 1744977
• Report Number(s): mp-1101571
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-P
Cu4(PO4)3
crystal structure