Materials Data on Na4Sn(GeS3)2 by Materials Project

Abstract

Na4Sn(GeS3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four NaS6 octahedra, edges with three equivalent SnS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.89 Å) and two longer (3.06 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with four NaS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Na–S bond distances ranging from 3.02–3.18 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with four NaS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Na–S bond distances ranging from 3.01–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four NaS6 octahedra, edges with three equivalent SnS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Na–S bond distances ranging from 2.91–3.00 Å. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four NaS6 octahedra and edges with ten NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Sn–S bond distances ranging from 2.80–3.04 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ge–S bond distances ranging from 2.23–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+, one Sn2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4SnGe octahedra. The corner-sharing octahedra tilt angles range from 1–89°. In the second S2- site, S2- is bonded to four Na1+, one Sn2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4SnGe octahedra. The corner-sharing octahedra tilt angles range from 1–89°. In the third S2- site, S2- is bonded to four Na1+, one Sn2+, and one Ge3+ atom to form a mixture of corner and edge-sharing SNa4SnGe octahedra. The corner-sharing octahedra tilt angles range from 4–89°.