Materials Data on Rb2Ag2Sn(PSe3)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750638· OSTI ID:1750638

Rb2Ag2Sn(PSe3)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 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.59–3.82 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.93 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–2.69 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–2.72 Å. Sn4+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.84 Å. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) P–Se bond lengths. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.26 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one P3+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Sn4+, and one P3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Ag+1.50+, and one P3+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag+1.50+, and one P3+ atom. In the sixth Se2- site, Se2- is bonded to two equivalent Rb1+, one Ag+1.50+, and one P3+ atom to form distorted edge-sharing SeRb2AgP trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Ag+1.50+, and one P3+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one P3+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ag+1.50+, and one P3+ atom.

• 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: 1750638
• Report Number(s): mp-1199727
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-P-Rb-Se-Sn
Rb2Ag2Sn(PSe3)3
crystal structure