Materials Data on KZrPSe6 by Materials Project

Abstract

KZrPSe6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.70 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.85 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.40 Å. In the second P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.38 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent P5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+, two equivalent Zr4+, and one Se+1.67- atom. The Se–Se bond length is 2.38 Å. In the third Se+1.67- site, Se+1.67- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Zr4+, and one P5+ atom. In the fourth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+ and one P5+ atom. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one Se+1.67- atom. In the sixth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four K1+ and one Zr4+ atom. In the seventh Se+1.67- site, Se+1.67- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P5+ atom. In the eighth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to one K1+, two equivalent Zr4+, and one P5+ atom. In the ninth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+, two equivalent Zr4+, and one Se+1.67- atom. The Se–Se bond length is 2.40 Å. In the tenth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the eleventh Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ and one Se+1.67- atom. In the twelfth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent P5+ atoms.