Materials Data on LaMoI4O15 by Materials Project
LaMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.24 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.47 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one La and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four 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:
- 1718826
- Report Number(s):
- mp-1199585
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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