Title: Materials Data on Zn3Cu6Sn3(SeS2)4 by Materials Project

Abstract

Cu6Zn3Sn3(SeS2)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four ZnSeS3 tetrahedra, and corners with four SnSeS3 tetrahedra. There are one shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four ZnSe2S2 tetrahedra, and corners with four SnSe2S2 tetrahedra. The Cu–Se bond length is 2.46 Å. All Cu–S bond lengths are 2.31 Å. In the third Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four ZnSeS3 tetrahedra, and corners with four SnSeS3 tetrahedra. The Cu–Se bond length is 2.46 Å. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths.more » There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. There are one shorter (2.37 Å) and two longer (2.39 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to two Se2- and two equivalent S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent SnSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Zn–Se bond lengths. Both Zn–S bond lengths are 2.38 Å. In the third Zn2+ site, Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. There are one shorter (2.38 Å) and two longer (2.39 Å) Zn–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.57 Å. There are one shorter (2.48 Å) and two longer (2.49 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to two Se2- and two equivalent S2- atoms to form SnSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.57 Å) and one longer (2.58 Å) Sn–Se bond lengths. Both Sn–S bond lengths are 2.48 Å. In the third Sn4+ site, Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.58 Å. There are one shorter (2.48 Å) and two longer (2.49 Å) Sn–S bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with six SeZnCu2Sn tetrahedra and corners with six SZnCu2Sn tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with six SeZnCu2Sn tetrahedra and corners with six SZnCu2Sn tetrahedra. In the fifth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-1216044

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; Zn3Cu6Sn3(SeS2)4; Cu-S-Se-Sn-Zn

OSTI Identifier:

1680353

DOI:

https://doi.org/10.17188/1680353