Materials Data on RbMo3Cl7 by Materials Project
RbMo3Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.17 Å) and two longer (3.27 Å) Rb–Cl bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.51 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.49 Å) and two longer (2.50 Å) Mo–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ 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:
- 1672517
- Report Number(s):
- mp-1209508
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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