Materials Data on Rb2Ag(AsSe2)3 by Materials Project
Rb2Ag(AsSe2)3 crystallizes in the monoclinic P2_1/c 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 Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–3.93 Å. Ag1+ is bonded to four Se2- atoms to form edge-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.67–2.82 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.41–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and two As3+ atoms to form distorted corner-sharing SeRb2As2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent Ag1+, and one As3+ 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:
- 1266316
- Report Number(s):
- mp-541916
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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