Materials Data on KLiSb3O8 by Materials Project
KLiSb3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first 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 2.81–3.28 Å. In the second K site, K is bonded in a 3-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.82–3.32 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Sb–O bond distances ranging from 1.89–2.16 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Sb–O bond distances ranging from 1.95–2.20 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sb–O bond distances ranging from 2.11–2.35 Å. In the fourth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Sb–O bond distances ranging from 1.98–2.15 Å. In the fifth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.16 Å. In the sixth Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.18 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Li, and two Sb atoms. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Li, and two Sb atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and three Sb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Sb atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two K, one Li, and two Sb atoms. In the sixth O site, O is bonded in a distorted trigonal pyramidal geometry to one K and three Sb atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Li and two Sb atoms. In the eighth O site, O is bonded in a trigonal planar geometry to two Li and one Sb atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to two K, one Li, and two Sb atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two K, one Li, and two Sb atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Li and two Sb atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Li and two Sb atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one K and three Sb atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K, one Li, and two Sb atoms.