Materials Data on K(MoO2)4 by Materials Project

Abstract

K(MoO2)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.08–3.25 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.03–3.27 Å. There are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mo–O bond distances ranging from 2.12–2.18 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–O bond distances ranging from 1.97–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ atoms.