Materials Data on Cu2SiTe3 by Materials Project
Cu2SiTe3 is Chalcopyrite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SiTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.61 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SiTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.61 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SiTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.61 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five SiTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.60 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Te2- atoms to form SiTe4 tetrahedra that share corners with two equivalent SiTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.54–2.67 Å. In the second Si4+ site, Si4+ is bonded to four Te2- atoms to form SiTe4 tetrahedra that share corners with two equivalent SiTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.55–2.67 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two Si4+ atoms to form corner-sharing TeCu2Si2 tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra. In the third Te2- site, Te2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra. In the fourth Te2- site, Te2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra. In the fifth Te2- site, Te2- is bonded to two Cu1+ and two Si4+ atoms to form corner-sharing TeCu2Si2 tetrahedra. In the sixth Te2- site, Te2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra.
- 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:
- 1282593
- Report Number(s):
- mp-675120
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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