Materials Data on TlV6PSe7 by Materials Project

Abstract

V6TlPSe7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to two equivalent P3- and four Se2- atoms to form a mixture of corner, edge, and face-sharing VP2Se4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. Both V–P bond lengths are 2.45 Å. There are a spread of V–Se bond distances ranging from 2.44–2.64 Å. In the second V+2.67+ site, V+2.67+ is bonded to two equivalent P3- and four Se2- atoms to form a mixture of corner, edge, and face-sharing VP2Se4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. Both V–P bond lengths are 2.45 Å. There are a spread of V–Se bond distances ranging from 2.44–2.65 Å. In the third V+2.67+ site, V+2.67+ is bonded to two equivalent P3- and four Se2- atoms to form a mixture of corner, edge, and face-sharing VP2Se4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are one shorter (2.44 Å) and one longer (2.45 Å) V–P bond lengths. There are a spread of V–Se bond distances ranging from 2.44–2.64 Å. In the fourth V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with eight VP2Se4 octahedra, edges with four VP2Se4 octahedra, and faces with two VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Se bond distances ranging from 2.45–2.72 Å. In the fifth V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with eight VP2Se4 octahedra, edges with four VP2Se4 octahedra, and faces with two VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Se bond distances ranging from 2.45–2.72 Å. In the sixth V+2.67+ site, V+2.67+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with eight VP2Se4 octahedra, edges with four VP2Se4 octahedra, and faces with two VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–Se bond distances ranging from 2.45–2.73 Å. Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.20–3.23 Å. P3- is bonded to six V+2.67+ atoms to form distorted face-sharing PV6 pentagonal pyramids. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.67+ and one Tl1+ atom. In the seventh Se2- site, Se2- is bonded to six V+2.67+ atoms to form distorted face-sharing SeV6 pentagonal pyramids.