Materials Data on BaZrSe3 by Materials Project
BaZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.90 Å. Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.60–2.80 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Zr4+ 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:
- 1317330
- Report Number(s):
- mp-998427
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Zr(TlSe)4 by Materials Project
Materials Data on Ba15(ZrSe3)14 by Materials Project