Materials Data on NaZrCuSe3 by Materials Project
NaCuZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.03–3.54 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share a cornercorner with one CuSe4 tetrahedra, edges with four equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Zr–Se bond distances ranging from 2.64–2.82 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZrSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, edges with two equivalent ZrSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cu–Se bond distances ranging from 2.44–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three equivalent Zr4+ atoms to form distorted edge-sharing SeNa2Zr3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.
- 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:
- 1262343
- Report Number(s):
- mp-505172
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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