Materials Data on K2ScP2Se7 by Materials Project

Abstract

K2ScP2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.97 Å. Sc2+ is bonded to six Se2- atoms to form ScSe6 octahedra that share an edgeedge with one ScSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Sc–Se bond distances ranging from 2.71–2.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.25 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent ScSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.29 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+, one Sc2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Sc2+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sc2+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Sc2+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Sc2+, and one P5+ atom.