Materials Data on Na2Zn(GeS3)2 by Materials Project

Abstract

Na2Zn(GeS3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with three equivalent ZnS4 tetrahedra, corners with five GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.84–3.08 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.82–3.37 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with three equivalent NaS5 trigonal bipyramids. There are two shorter (2.37 Å) and two longer (2.38 Å) Zn–S bond lengths. 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 two equivalent ZnS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, a cornercorner with one NaS5 trigonal bipyramid, and an edgeedge with one NaS5 trigonal bipyramid. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with four equivalent NaS5 trigonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ge4+ atom. In the second S2- site, S2- is bonded to two equivalent Na1+, one Zn2+, and one Ge4+ atom to form distorted SNa2ZnGe tetrahedra that share corners with five SNa2ZnGe tetrahedra, a cornercorner with one SNa2Ge2 trigonal pyramid, and an edgeedge with one SNa2Ge2 trigonal pyramid. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+, one Zn2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+ and two Ge4+ atoms. In the fifth S2- site, S2- is bonded to two Na1+, one Zn2+, and one Ge4+ atom to form SNa2ZnGe tetrahedra that share corners with three equivalent SNa2ZnGe tetrahedra and corners with three equivalent SNa2Ge2 trigonal pyramids. In the sixth S2- site, S2- is bonded to two Na1+ and two Ge4+ atoms to form a mixture of edge and corner-sharing SNa2Ge2 trigonal pyramids.