Materials Data on K9InSe7 by Materials Project

Abstract

K9InSe7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded to four Se+1.71- atoms to form KSe4 tetrahedra that share a cornercorner with one KSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and an edgeedge with one KSe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.22–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.92 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.81 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.49 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.68 Å. In the ninth K1+ site, K1+ is bonded to six Se+1.71- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, a cornercorner with one KSe4 tetrahedra, and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of K–Se bond distances ranging from 3.33–3.55 Å. In3+ is bonded to four Se+1.71- atoms to form InSe4 tetrahedra that share corners with two equivalent KSe6 octahedra and corners with three equivalent KSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the third Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom.