Materials Data on CrSb2H12C8O5 by Materials Project
CrC8Sb2H12O5 is alpha structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CrC8Sb2H12O5 clusters. Cr3+ is bonded in a distorted rectangular see-saw-like geometry to four C and two Sb+2.50- atoms. There are a spread of Cr–C bond distances ranging from 1.86–1.90 Å. Both Cr–Sb bond lengths are 2.67 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sb+2.50- and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sb+2.50- and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sb+2.50- and three H1+ atoms. The C–Sb bond length is 2.16 Å. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sb+2.50- and three H1+ atoms. The C–Sb bond length is 2.16 Å. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C site, C is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to one Cr3+, two C, and one O2- atom. The Sb–O bond length is 1.98 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to one Cr3+, two C, and one O2- atom. The Sb–O bond length is 1.99 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb+2.50- 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:
- 1683096
- Report Number(s):
- mp-1196843
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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