Materials Data on Rb4Zr3Te16 by Materials Project
Rb4Zr3Te16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.91–4.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.68–4.40 Å. There are two inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.14 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.03 Å. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the second Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Rb1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Rb1+ and one Zr+3.33+ atom. In the sixth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.82 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Rb1+, two Zr+3.33+, and two Te+0.88- 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:
- 1266331
- Report Number(s):
- mp-541953
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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