DOI: 10.17188/1193343
title: Materials Data on SrCu2GeS4 by Materials Project

description: SrCu2GeS4 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.11–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.11–3.22 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.11–3.22 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.36 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.36 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.36 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.36 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight CuS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight CuS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Sr2+, two Cu1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SSr2Cu2Ge trigonal bipyramids. The S–Cu bond length is 2.34 Å. In the second S2- site, S2- is bonded to two Sr2+, two Cu1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SSr2Cu2Ge trigonal bipyramids. In the third S2- site, S2- is bonded to two Sr2+, two Cu1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SSr2Cu2Ge trigonal bipyramids. The S–Cu bond length is 2.34 Å. The S–Ge bond length is 2.26 Å. In the fourth S2- site, S2- is bonded to two Sr2+, two Cu1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SSr2Cu2Ge trigonal bipyramids. The S–Cu bond length is 2.31 Å. In the fifth S2- site, S2- is bonded to two Sr2+, two Cu1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SSr2Cu2Ge trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Sr2+, two Cu1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SSr2Cu2Ge trigonal bipyramids. The S–Cu bond length is 2.31 Å. The S–Ge bond length is 2.26 Å. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Cu1+, and one Ge4+ atom. The S–Cu bond length is 2.29 Å. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Cu1+, and one Ge4+ atom. The S–Ge bond length is 2.25 Å. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Cu1+, and one Ge4+ atom. The S–Cu bond length is 2.36 Å. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Cu1+, and one Ge4+ atom.