DOI: 10.17188/1686577
title: Materials Data on KLiMoO4 by Materials Project

description: LiKMoO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.25 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six LiO4 tetrahedra, corners with six MoO4 tetrahedra, and a faceface with one KO6 pentagonal pyramid. There are three shorter (2.78 Å) and three longer (2.95 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six MoO4 tetrahedra, edges with three equivalent LiO4 tetrahedra, and a faceface with one KO6 octahedra. There are three shorter (2.68 Å) and three longer (2.83 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with six MoO4 tetrahedra, edges with two LiO4 tetrahedra, and a faceface with one KO6 octahedra. There are a spread of K–O bond distances ranging from 2.73–2.89 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.34 Å. In the sixth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four LiO4 tetrahedra, corners with six MoO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and a faceface with one KO6 pentagonal pyramid. There are a spread of K–O bond distances ranging from 2.72–3.00 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids, corners with four MoO4 tetrahedra, and an edgeedge with one KO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with four MoO4 tetrahedra, and an edgeedge with one KO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 70–72°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two KO6 octahedra, corners with four MoO4 tetrahedra, and an edgeedge with one KO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 67–77°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two KO6 octahedra, corners with four MoO4 tetrahedra, and an edgeedge with one KO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 66–74°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are four 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 KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO6 octahedra, corners with two KO6 pentagonal pyramids, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–77°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two KO6 octahedra, corners with two KO6 pentagonal pyramids, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom.