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Title: Materials Data on InCuPO5 by Materials Project

Abstract

CuInPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and faces with two equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.99–2.54 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of In–O bond distances ranging from 2.11–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ andmore » one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent In3+ atoms to form distorted corner-sharing OIn2Cu2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-704617
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; InCuPO5; Cu-In-O-P
OSTI Identifier:
1285750
DOI:
https://doi.org/10.17188/1285750

Citation Formats

The Materials Project. Materials Data on InCuPO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285750.
The Materials Project. Materials Data on InCuPO5 by Materials Project. United States. doi:https://doi.org/10.17188/1285750
The Materials Project. 2020. "Materials Data on InCuPO5 by Materials Project". United States. doi:https://doi.org/10.17188/1285750. https://www.osti.gov/servlets/purl/1285750. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1285750,
title = {Materials Data on InCuPO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CuInPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and faces with two equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.99–2.54 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent InO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of In–O bond distances ranging from 2.11–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent In3+ atoms to form distorted corner-sharing OIn2Cu2 trigonal pyramids.},
doi = {10.17188/1285750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}