Materials Data on K3MoIO13 by Materials Project
K3MoO13I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.62–3.17 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.70–3.20 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.17 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 2-coordinate geometry to two K and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Mo, and one I atom. The O–I bond length is 2.12 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one I atom. The O–I bond length is 2.01 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Mo and one I atom. The O–I bond length is 2.02 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to two K and one O atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K and one O atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two K atoms. I is bonded in a distorted octahedral geometry to six O atoms.
- 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:
- 1662997
- Report Number(s):
- mp-1196769
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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