DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CdCu2Sn3S8 by Materials Project

Abstract

Cu2CdSn3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Cu–S bond distances ranging from 2.31–2.43 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are two shorter (2.66 Å) and four longer (2.67 Å) Cd–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.66 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging frommore » 2.59–2.66 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are four shorter (2.59 Å) and two longer (2.67 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms.« less

Publication Date:
Other Number(s):
mp-1226867
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; CdCu2Sn3S8; Cd-Cu-S-Sn
OSTI Identifier:
1653008
DOI:
https://doi.org/10.17188/1653008

Citation Formats

The Materials Project. Materials Data on CdCu2Sn3S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653008.
The Materials Project. Materials Data on CdCu2Sn3S8 by Materials Project. United States. doi:https://doi.org/10.17188/1653008
The Materials Project. 2020. "Materials Data on CdCu2Sn3S8 by Materials Project". United States. doi:https://doi.org/10.17188/1653008. https://www.osti.gov/servlets/purl/1653008. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1653008,
title = {Materials Data on CdCu2Sn3S8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2CdSn3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Cu–S bond distances ranging from 2.31–2.43 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are two shorter (2.66 Å) and four longer (2.67 Å) Cd–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.66 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.66 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are four shorter (2.59 Å) and two longer (2.67 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms.},
doi = {10.17188/1653008},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}