Materials Data on CsTmZnSe3 by Materials Project
CsTmZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–3.93 Å. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent TmSe6 octahedra, edges with two equivalent TmSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.86 Å) and two longer (2.87 Å) Tm–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent TmSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.57 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tm3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Zn2+ 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:
- 1262717
- Report Number(s):
- mp-505713
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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