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Title: Materials Data on Cu2NiSnO4 by Materials Project

Abstract

NiCu2SnO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with four equivalent SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two equivalent SnO6 octahedra and edges with four equivalent NiO6 octahedra. There are two shorter (2.07 Å) and four longer (2.12 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+, one Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCuNi2Sn tetrahedra. In the second O2- site, O2- is bonded to one Ni2+, one Cu1+, and two equivalent Sn4+ atoms tomore » form a mixture of distorted edge and corner-sharing OCuNiSn2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1225946
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; Cu2NiSnO4; Cu-Ni-O-Sn
OSTI Identifier:
1666943
DOI:
https://doi.org/10.17188/1666943

Citation Formats

The Materials Project. Materials Data on Cu2NiSnO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666943.
The Materials Project. Materials Data on Cu2NiSnO4 by Materials Project. United States. doi:https://doi.org/10.17188/1666943
The Materials Project. 2020. "Materials Data on Cu2NiSnO4 by Materials Project". United States. doi:https://doi.org/10.17188/1666943. https://www.osti.gov/servlets/purl/1666943. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1666943,
title = {Materials Data on Cu2NiSnO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiCu2SnO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with four equivalent SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two equivalent SnO6 octahedra and edges with four equivalent NiO6 octahedra. There are two shorter (2.07 Å) and four longer (2.12 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+, one Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCuNi2Sn tetrahedra. In the second O2- site, O2- is bonded to one Ni2+, one Cu1+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OCuNiSn2 tetrahedra.},
doi = {10.17188/1666943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}