Materials Data on CaTlCl3 by Materials Project
TlCaCl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.76 Å) and four longer (2.78 Å) Ca–Cl bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.16–3.48 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ 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:
- 1317399
- Report Number(s):
- mp-998787
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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