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Title: Materials Data on Cu(PtS2)2 by Materials Project

Abstract

Cu(PtS2)2 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Pt+3.50+ sites. In the first Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form PtS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six PtS6 octahedra. There are a spread of Pt–S bond distances ranging from 2.40–2.43 Å. In the second Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form distorted PtS6 octahedra that share corners with two equivalent PtS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with six PtS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.34 Å) and two longer (2.93 Å) Pt–S bond lengths. In the third Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form PtS6 octahedra that share corners with two equivalent PtS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with six PtS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.40 Å) and two longer (2.45 Å) Pt–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten PtS6 octahedra and an edgeedgemore » with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Cu–S bond distances ranging from 2.31–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Pt+3.50+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pt+3.50+ atoms. In the third S2- site, S2- is bonded to three Pt+3.50+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SCuPt3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-28888
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cu(PtS2)2; Cu-Pt-S
OSTI Identifier:
1202964
DOI:
https://doi.org/10.17188/1202964

Citation Formats

The Materials Project. Materials Data on Cu(PtS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202964.
The Materials Project. Materials Data on Cu(PtS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202964
The Materials Project. 2020. "Materials Data on Cu(PtS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202964. https://www.osti.gov/servlets/purl/1202964. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202964,
title = {Materials Data on Cu(PtS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(PtS2)2 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Pt+3.50+ sites. In the first Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form PtS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six PtS6 octahedra. There are a spread of Pt–S bond distances ranging from 2.40–2.43 Å. In the second Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form distorted PtS6 octahedra that share corners with two equivalent PtS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with six PtS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.34 Å) and two longer (2.93 Å) Pt–S bond lengths. In the third Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form PtS6 octahedra that share corners with two equivalent PtS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with six PtS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.40 Å) and two longer (2.45 Å) Pt–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten PtS6 octahedra and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Cu–S bond distances ranging from 2.31–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Pt+3.50+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pt+3.50+ atoms. In the third S2- site, S2- is bonded to three Pt+3.50+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SCuPt3 trigonal pyramids.},
doi = {10.17188/1202964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}