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Title: Materials Data on Cu3NiP2O9 by Materials Project

Abstract

NiCu3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.25 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.27 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.42 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 corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra thatmore » share corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni2+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204774
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; Cu3NiP2O9; Cu-Ni-O-P
OSTI Identifier:
1663458
DOI:
https://doi.org/10.17188/1663458

Citation Formats

The Materials Project. Materials Data on Cu3NiP2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663458.
The Materials Project. Materials Data on Cu3NiP2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1663458
The Materials Project. 2020. "Materials Data on Cu3NiP2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1663458. https://www.osti.gov/servlets/purl/1663458. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1663458,
title = {Materials Data on Cu3NiP2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {NiCu3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.25 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.27 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.42 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 corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni2+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1663458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}