Materials Data on HfTlCuSe3 by Materials Project
HfCuTlSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with two equivalent HfSe6 octahedra, edges with two equivalent HfSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.71 Å) and two longer (2.72 Å) Hf–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent HfSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are six shorter (3.37 Å) and two longer (3.58 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Hf4+, one Cu1+, and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Hf4+, two equivalent Cu1+, 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:
- 1313188
- Report Number(s):
- mp-9397
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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