Materials Data on MnH(CO)4 by Materials Project
MnH(CO)4 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MnH(CO)4 clusters. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four C1+ and two H1+ atoms to form distorted corner-sharing MnH2C4 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. There is one shorter (1.68 Å) and one longer (1.70 Å) Mn–H bond length. In the second Mn3+ site, Mn3+ is bonded to four C1+ and two H1+ atoms to form distorted corner-sharing MnH2C4 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There is two shorter (1.82 Å) and two longer (1.87 Å) Mn–C bond length. There is one shorter (1.69 Å) and one longer (1.73 Å) Mn–H bond length. In the third Mn3+ site, Mn3+ is bonded to four C1+ and two H1+ atoms to form distorted corner-sharing MnH2C4 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–C bond distances ranging from 1.83–1.87 Å. There is one shorter (1.74 Å) and one longer (1.75 Å) Mn–H bond length. There are twelve inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C1+ site, C1+ is bonded in a distorted linear geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C1+ site, C1+ is bonded in a linear geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C1+ site, C1+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Mn3+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Mn3+ atoms. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Mn3+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C1+ 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:
- 1288372
- Report Number(s):
- mp-745016
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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