Materials Data on Rb2ZrS4 by Materials Project
Rb2ZrS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.79 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.73 Å. Zr2+ is bonded to six S1- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.52–2.61 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Zr2+ atoms. In the second S1- site, S1- is bonded in a 7-coordinate geometry to five Rb1+, one Zr2+, and one S1- atom. The S–S bond length is 2.11 Å. In the third S1- site, S1- is bonded to three equivalent Rb1+ and two equivalent Zr2+ atoms to form a mixture of distorted corner and edge-sharing SRb3Zr2 trigonal bipyramids. In the fourth S1- site, S1- is bonded in a 6-coordinate geometry to four Rb1+, one Zr2+, and one S1- 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:
- 1270492
- Report Number(s):
- mp-558772
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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