Materials Data on K3Mo3Se14 by Materials Project
K3Mo3Se14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.43- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.79 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Se+1.43- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.98 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.43- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.84 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.43- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.91 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.43- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.79 Å. In the sixth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.43- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.88 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.43- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.91 Å. There are seven inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to seven Se+1.43- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.71 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to seven Se+1.43- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.68 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to seven Se+1.43- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.72 Å. In the fourth Mo+5.67+ site, Mo+5.67+ is bonded to seven Se+1.43- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.65 Å. In the fifth Mo+5.67+ site, Mo+5.67+ is bonded to seven Se+1.43- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.67 Å. In the sixth Mo+5.67+ site, Mo+5.67+ is bonded to seven Se+1.43- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. In the seventh Mo+5.67+ site, Mo+5.67+ is bonded to seven Se+1.43- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.70 Å. There are thirty-four inequivalent Se+1.43- sites. In the first Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to one K1+, two equivalent Mo+5.67+, and one Se+1.43- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to two Mo+5.67+ and one Se+1.43- atom. The Se–Se bond length is 2.45 Å. In the third Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo+5.67+, and one Se+1.43- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+1.43- site, Se+1.43- is bonded in a 2-coordinate geometry to three K1+ atoms. In the fifth Se+1.43- site, Se+1.43- is bonded in a 1-coordinate geometry to two K1+, one Mo+5.67+, and one Se+1.43- atom. The Se–Se bond length is 2.51 Å. In the sixth Se+1.43- site, Se+1.43- is bonded in a 2-coordinate geometry to one K1+, one Mo+5.67+, and two Se+1.43- atoms. There are one shorter (2.48 Å) and one longer (2.99 Å) Se–Se bond lengths. In the seventh Se+1.43- site, Se+1.43- is bonded in a 2-coordinate geometry to three K1+, one Mo+5.67+, and one Se+1.43- atom. The Se–Se bond length is 2.39 Å. In the eighth Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three K1+, one Mo+5.67+, and one Se+1.43- atom. The Se–Se bond length is 2.39 Å. In the ninth Se+1.43- site, Se+1.43- is bonded in a 6-coordinate geometry to two equivalent Mo+5.67+ atoms. In the tenth Se+1.43- site, Se+1.43- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Mo+5.67+, and one Se+1.43- atom. In the eleventh Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo+5.67+ atoms. In the twelfth Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo+5.67+ atoms. In the thirteenth Se+1.43- site, Se+1.43- is bonded in a 2-coordinate geometry to one K1+, one Mo+5.67+, and one Se+1.43- atom. In the fourteenth Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to one K1+, two Mo+5.67+, and one Se+1.43- atom. The Se–Se bond length is 2.40 Å. In the fifteenth Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to one K1+, two Mo+5.67+, and one Se+1.43- atom. The Se–Se bond length is 2.49 Å. In the sixteenth Se+1.43- site, Se+1.43- is bonded in a 6-coordinate geometry to three K1+, two Mo+5.67+, and one Se+1.43- atom. The Se–Se bond length is 2.50 Å. In the seventeenth Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to one K1+, one Mo+5.67+, and two Se+1.43- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Se–Se bond lengths. In the eighteenth Se+1.43- site, Se+1.43- is bonded in a 2-coordinate geometry to three K1+, one Mo+5.67+, and one Se+1.43- atom. The Se–Se bond length is 2.39 Å. In the nineteenth Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to two Mo+5.67+ and one Se+1.43- atom. The Se–Se bond length is 2.54 Å. In the twentieth Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to two K1+, one Mo+5.67+, and one Se+1.43- atom. In the twenty-first Se+1.43- site, Se+1.43- is bonded in a 2-coordinate geometry to two K1+, one Mo+5.67+, and two Se+1.43- atoms. In the twenty-second Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three K1+, one Mo+5.67+, and one Se+1.43- atom. In the twenty-third Se+1.43- site, Se+1.43- is bonded in a 3-coordinate geometry to three K1+ atoms. In the twenty-fourth Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to two Mo+5.67+ and one Se+1.43- atom. In the twenty-fifth Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to two K1+, one Mo+5.67+, and one Se+1.43- atom. In the twenty-sixth Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to two K1+ and three Mo+5.67+ atoms. In the twenty-seventh Se+1.43- site, Se+1.43- is bonded in a 6-coordinate geometry to three K1+, two Mo+5.67+, and one Se+1.43- atom. In the twenty-eighth Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three K1+, one Mo+5.67+, and one Se+1.43- atom. In the twenty-ninth Se+1.43- site, Se+1.43- is bonded in a 6-coordinate geometry to three K1+, two Mo+5.67+, and one Se+1.43- atom. In the thirtieth Se+1.43- site, Se+1.43- is bonded in a 3-coordinate geometry to three K1+ atoms. In the thirty-first Se+1.43- site, Se+1.43- is bonded in a 4-coordinate geometry to two Mo+5.67+ and one Se+1.43- atom. In the thirty-second Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to two K1+, one Mo+5.67+, and two Se+1.43- atoms. In the thirty-third Se+1.43- site, Se+1.43- is bonded in a 6-coordinate geometry to two equivalent Mo+5.67+ atoms. In the thirty-fourth Se+1.43- site, Se+1.43- is bonded in a 6-coordinate geometry to three K1+, two Mo+5.67+, and one Se+1.43- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1281058
- Report Number(s):
- mp-651347
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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