Materials Data on Rb4Cu8(GeS4)3 by Materials Project
Rb4Cu8(GeS4)3 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four S2- atoms to form distorted RbS4 trigonal pyramids that share corners with four GeS4 tetrahedra. There are two shorter (3.14 Å) and two longer (3.24 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (3.35 Å) and two longer (3.36 Å) Rb–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.25 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent RbS4 trigonal pyramids. There are two shorter (2.26 Å) and two longer (2.28 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent RbS4 trigonal pyramids. All Ge–S bond lengths are 2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Rb1+, two Cu1+, and one Ge4+ atom to form distorted corner-sharing SRbCu2Ge tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Cu1+, and one Ge4+ atom. In the third S2- site, S2- is bonded to one Rb1+, two Cu1+, and one Ge4+ atom to form distorted corner-sharing SRbCu2Ge trigonal pyramids.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1710712
- Report Number(s):
- mp-1221082
- Country of Publication:
- United States
- Language:
- English
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