Materials Data on K4Mo6Se25O by Materials Project

Abstract

K4Mo6Se25O crystallizes in the monoclinic Cm 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 Se+1.52- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.52- atoms. There are a spread of K–Se bond distances ranging from 3.43–4.03 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted single-bond geometry to six Se+1.52- and one O2- atom. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. The Mo–O bond length is 2.09 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se+1.52- atoms to form distorted face-sharing MoSe7 hexagonal pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.69 Å. In the third Mo6+ site, Mo6+ is bonded in a distorted single-bond geometry to six Se+1.52- and one O2- atom. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. The Mo–O bond length is 2.09 Å. In the fourth Mo6+ site, Mo6+ is bonded to seven Se+1.52- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. There are seventeen inequivalent Se+1.52- sites. In the first Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.52- site, Se+1.52- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to one K1+, two Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to one K1+, two Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.34 Å. In the fifth Se+1.52- site, Se+1.52- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.38 Å. In the sixth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. The Se–Se bond length is 2.40 Å. In the seventh Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and one Se+1.52- atom. The Se–Se bond length is 2.37 Å. In the eighth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and one Se+1.52- atom. The Se–Se bond length is 2.34 Å. In the ninth Se+1.52- site, Se+1.52- is bonded in a 3-coordinate geometry to two K1+, one Mo6+, and one Se+1.52- atom. In the tenth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.52- atom. In the eleventh Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. In the twelfth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Se+1.52- atom. In the thirteenth Se+1.52- site, Se+1.52- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Mo6+, and one Se+1.52- atom. In the fourteenth Se+1.52- site, Se+1.52- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Mo6+, and one Se+1.52- atom. In the fifteenth Se+1.52- site, Se+1.52- is bonded in a 4-coordinate geometry to two Mo6+ and one Se+1.52- atom. In the sixteenth Se+1.52- site, Se+1.52- is bonded in a 2-coordinate geometry to two Mo6+ and two Se+1.52- atoms. The Se–Se bond length is 3.19 Å. In the seventeenth Se+1.52- site, Se+1.52- is bonded in a 3-coordinate geometry to three Mo6+ and two equivalent Se+1.52- atoms. O2- is bonded in a trigonal non-coplanar geometry to three Mo6+ atoms.