Materials Data on Mo2C3S2(Cl5O)2 by Materials Project
Mo2O2Cl7CCl(CSCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, sixteen chloromethanethiol molecules, and eight Mo2O2Cl7 clusters. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo6+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In four of the Mo2O2Cl7 clusters, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.91 Å. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.36–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo6+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ 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:
- 1285749
- Report Number(s):
- mp-704608
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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