Materials Data on Th6CBr14 by Materials Project
Th6CBr14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to one C and five Br atoms to form a mixture of distorted edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.56 Å. There are a spread of Th–Br bond distances ranging from 2.91–3.32 Å. In the second Th site, Th is bonded to one C and five Br atoms to form a mixture of edge and corner-sharing ThCBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Th–C bond length is 2.64 Å. There are a spread of Th–Br bond distances ranging from 2.90–3.04 Å. C is bonded in an octahedral geometry to six Th atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Th atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Th atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms. In the fifth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Th 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:
- 1202294
- Report Number(s):
- mp-28168
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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