Materials Data on Cs2Lu7CCl18 by Materials Project
Cs2Lu7CCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with nine LuCl6 octahedra, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent LuCCl5 octahedra, and faces with three equivalent LuCCl5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.87 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to one C and five Cl atoms to form LuCCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with two LuCl6 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent LuCCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Lu–C bond length is 2.49 Å. There are a spread of Lu–Cl bond distances ranging from 2.59–2.73 Å. In the second Lu site, Lu is bonded to six equivalent Cl atoms to form LuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent LuCCl5 octahedra. The corner-sharing octahedral tilt angles are 45°. All Lu–Cl bond lengths are 2.62 Å. C is bonded in an octahedral geometry to six equivalent Lu atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to two equivalent Cs and two equivalent Lu atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two equivalent Lu atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two Lu 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:
- 1275072
- Report Number(s):
- mp-569387
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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