Materials Data on Zr9V4S by Materials Project
Zr9V4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to four V and one S atom. There are a spread of Zr–V bond distances ranging from 2.92–3.06 Å. The Zr–S bond length is 2.67 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent V and one S atom. Both Zr–V bond lengths are 2.98 Å. The Zr–S bond length is 3.13 Å. There are two inequivalent V sites. In the first V site, V is bonded to six equivalent Zr and six equivalent V atoms to form face-sharing VZr6V6 cuboctahedra. All V–V bond lengths are 2.64 Å. In the second V site, V is bonded to eight Zr and four V atoms to form VZr8V4 cuboctahedra that share corners with four equivalent VZr8V4 cuboctahedra and faces with eight VZr6V6 cuboctahedra. Both V–V bond lengths are 2.70 Å. S is bonded in a 6-coordinate geometry to nine Zr 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:
- 1313273
- Report Number(s):
- mp-9483
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ca3AlCd17 by Materials Project
Materials Data on Zr3(V2Fe)2 by Materials Project