U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlCuCl3 by Materials Project
Abstract
TlCuCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.43 Å) and two longer (2.44 Å) Cu–Cl bond lengths. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.40–3.48 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.
- Publication Date:
- Other Number(s):
- mp-998147
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cl-Cu-Tl; TlCuCl3; crystal structure
- OSTI Identifier:
- 1317267
- DOI:
- https://doi.org/10.17188/1317267
Citation Formats
Materials Data on TlCuCl3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1317267.
Materials Data on TlCuCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1317267
2017.
"Materials Data on TlCuCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1317267. https://www.osti.gov/servlets/purl/1317267. Pub date:Thu May 11 04:00:00 UTC 2017
@article{osti_1317267,
title = {Materials Data on TlCuCl3 by Materials Project},
abstractNote = {TlCuCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.43 Å) and two longer (2.44 Å) Cu–Cl bond lengths. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.40–3.48 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1317267},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}