DOI: 10.17188/1745629
title: Materials Data on K2LiIn(MoO4)3 by Materials Project

description: LiK2In(MoO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.25 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.01 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five MoO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of In–O bond distances ranging from 2.16–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Li1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom.