Materials Data on MoP4C5S3O5 by Materials Project
Mo(CO)5P4S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetraphosphorus trisulfide molecules and eight Mo(CO)5 clusters. In four of the Mo(CO)5 clusters, Mo6+ is bonded in a square pyramidal geometry to five C2- atoms. There are a spread of Mo–C bond distances ranging from 2.05–2.09 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In four of the Mo(CO)5 clusters, Mo6+ is bonded in a square pyramidal geometry to five C2- atoms. There are a spread of Mo–C bond distances ranging from 2.05–2.09 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2- site, C2- is bonded in a linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2- site, C2- is bonded in a distorted linear geometry to one Mo6+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2- 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:
- 1280261
- Report Number(s):
- mp-643086
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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