Title: Materials Data on Y8Cu3(SnS7)3 by Materials Project

Abstract

Y8Cu3(SnS7)3 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.10 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.09 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.13 Å. In the fourth Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one YS7 pentagonal bipyramid, corners with two SnS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are a spread of Y–S bond distances ranging from 2.77–2.99 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.04 Å. In the sixth Y3+ site, Y3+ is bonded to seven S2- atoms to form distortedmore » YS7 pentagonal bipyramids that share a cornercorner with one YS7 pentagonal bipyramid, corners with two SnS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are a spread of Y–S bond distances ranging from 2.73–2.96 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.15 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–2.99 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.16–2.23 Å. In the third Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–2.23 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two YS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.39–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share a cornercorner with one YS7 pentagonal bipyramid and an edgeedge with one YS7 pentagonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.38–2.44 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one YS7 pentagonal bipyramid and an edgeedge with one YS7 pentagonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.40–2.45 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to three Y3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three Y3+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Sn4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu2+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Cu2+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to two Y3+ and one Cu2+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mvc-14380

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; Y8Cu3(SnS7)3; Cu-S-Sn-Y

OSTI Identifier:

1339668

DOI:

https://doi.org/10.17188/1339668