Materials Data on K3GaTe2O11 by Materials Project

Abstract

K3GaTe2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.11 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.80–3.13 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and an edgeedge with one TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and an edgeedge with one TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to four K atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Te atoms. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Te atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two K, one Ga, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a distorted water-like geometry to two K and two equivalent Te atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Ga, and one Te atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three K and one Te atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Ga, and one Te atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three K and one Te atom.