Materials Data on Na3Ag(TeS3)2 by Materials Project

Abstract

Na3Ag(TeS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Na–S bond distances ranging from 2.91–2.97 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four NaS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with five NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Na–S bond distances ranging from 2.92–3.07 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four NaS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with five NaS6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Na–S bond distances ranging from 2.86–3.35 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent AgS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Ag–S bond distances ranging from 2.63–3.46 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–3.40 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Te–S bond distances ranging from 2.38–3.40 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two Te4+ atoms to form distorted SNa4Te2 square pyramids that share corners with two equivalent SNa4AgTe octahedra, corners with two equivalent SNa4Te2 square pyramids, and edges with five SNa4AgTe octahedra. The corner-sharing octahedra tilt angles range from 11–18°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Na1+, two equivalent Ag1+, and two Te4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ag1+, and one Te4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Ag1+, and one Te4+ atom. In the fifth S2- site, S2- is bonded to four Na1+, one Ag1+, and one Te4+ atom to form distorted SNa4AgTe octahedra that share corners with four SNa4AgTe octahedra, edges with two equivalent SNa4AgTe octahedra, and edges with three equivalent SNa4Te2 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the sixth S2- site, S2- is bonded to four Na1+, one Ag1+, and one Te4+ atom to form SNa4AgTe octahedra that share corners with four SNa4AgTe octahedra, corners with two equivalent SNa4Te2 square pyramids, edges with two equivalent SNa4AgTe octahedra, and edges with two equivalent SNa4Te2 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°.