Materials Data on Cr2AsC10ClO10 by Materials Project
Cr2C10AsO10Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cr2C10AsO10Cl clusters. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five C+1.80+ and one As3- atom to form corner-sharing CrAsC5 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.92 Å) and three longer (1.93 Å) Cr–C bond length. The Cr–As bond length is 2.37 Å. In the second Cr3+ site, Cr3+ is bonded to five C+1.80+ and one As3- atom to form corner-sharing CrAsC5 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–As bond length is 2.38 Å. There are ten inequivalent C+1.80+ sites. In the first C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.80+ site, C+1.80+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.80+ site, C+1.80+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. As3- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Cl1- atom. The As–Cl bond length is 2.24 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. Cl1- is bonded in a single-bond geometry to one As3- 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:
- 1285816
- Report Number(s):
- mp-705033
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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