Materials Data on K2(MoSe6)3 by Materials Project

Abstract

K2(MoSe6)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 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.45–4.02 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se+1.11- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.84 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven Se+1.11- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.69 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se+1.11- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. In the third Mo6+ site, Mo6+ is bonded to seven Se+1.11- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. There are eighteen inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the second Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.11- atom. The Se–Se bond length is 2.36 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Mo6+ and two Se+1.11- atoms. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+ and one Se+1.11- atom. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Mo6+ and one Se+1.11- atom. The Se–Se bond length is 2.35 Å. In the sixth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one K1+, two Mo6+, and one Se+1.11- atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a 5-coordinate geometry to two Mo6+ atoms. In the eighth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Mo6+ atoms. In the ninth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two Mo6+ and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the tenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one K1+, two Mo6+, and one Se+1.11- atom. In the eleventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Mo6+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the twelfth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se+1.11- atoms. The Se–Se bond length is 2.42 Å. In the thirteenth Se+1.11- site, Se+1.11- is bonded in a distorted water-like geometry to two Se+1.11- atoms. The Se–Se bond length is 2.43 Å. In the fourteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.11- atom. In the fifteenth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Se+1.11- atom. The Se–Se bond length is 2.43 Å. In the sixteenth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one K1+ and two Se+1.11- atoms. The Se–Se bond length is 2.37 Å. In the seventeenth Se+1.11- site, Se+1.11- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Se+1.11- atoms. The Se–Se bond length is 2.40 Å. In the eighteenth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Se+1.11- atom.