Materials Data on Rb2SiS3 by Materials Project
Rb2SiS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.91 Å. In the second Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS7 pentagonal bipyramids, corners with three equivalent SiS4 tetrahedra, edges with four equivalent RbS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.34–3.59 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three equivalent RbS7 pentagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.09–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Si4+ atoms. In the second S2- site, S2- is bonded to five Rb1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SRb5Si octahedra. The corner-sharing octahedra tilt angles range from 4–80°. In the third S2- site, S2- is bonded to five Rb1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SRb5Si octahedra. The corner-sharing octahedra tilt angles range from 4–80°.
- 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:
- 1188520
- Report Number(s):
- mp-12016
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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