Materials Data on Na2In2GeS6 by Materials Project

Abstract

Na2In2GeS6 is Chalcostibite-derived structured and 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 four S2- atoms to form distorted NaS4 trigonal pyramids that share corners with three equivalent NaS5 square pyramids, corners with two equivalent GeS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.77–3.12 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one GeS4 tetrahedra, corners with seven InS4 tetrahedra, corners with three equivalent NaS4 trigonal pyramids, and an edgeedge with one GeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.81–3.19 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.48–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one NaS5 square pyramid, corners with four InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, and an edgeedge with one NaS5 square pyramid. There are three shorter (2.23 Å) and one longer (2.26 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the second S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom.