Materials Data on Mo3H9Br3(ClO)4 by Materials Project
Mo3Br3Cl4H9O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen tetrahydrate molecules and two Mo3Br3Cl4 clusters. In each Mo3Br3Cl4 cluster, there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form edge-sharing MoBrCl4 square pyramids. The Mo–Br bond length is 2.65 Å. There are a spread of Mo–Cl bond distances ranging from 2.57–2.62 Å. In the second Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form edge-sharing MoBrCl4 square pyramids. The Mo–Br bond length is 2.63 Å. There are a spread of Mo–Cl bond distances ranging from 2.57–2.63 Å. In the third Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form distorted edge-sharing MoBrCl4 trigonal bipyramids. The Mo–Br bond length is 2.58 Å. There are a spread of Mo–Cl bond distances ranging from 2.69–2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. There are four 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 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ 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:
- 1288206
- Report Number(s):
- mp-744213
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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