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Title: Materials Data on RbAg4I5 by Materials Project

Abstract

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.64–4.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.54–4.15 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share edges with two AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.67–3.88 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.08 Å.more » In the third Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.76–2.83 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Ag1+ and four I1- atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.83–3.04 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.83–3.26 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.18 Å. In the eighth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one AgI4 tetrahedra, a cornercorner with one IRb2Ag2 trigonal pyramid, and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.84–3.01 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.08 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.19 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share a cornercorner with one AgAgI4 tetrahedra and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.07 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.93 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.74–2.96 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.52 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.14 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.89 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the seventh I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted IRb2Ag2 trigonal pyramids that share a cornercorner with one AgAgI4 tetrahedra. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.« less

Publication Date:
Other Number(s):
mp-676813
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbAg4I5; Ag-I-Rb
OSTI Identifier:
1283172
DOI:
https://doi.org/10.17188/1283172

Citation Formats

The Materials Project. Materials Data on RbAg4I5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283172.
The Materials Project. Materials Data on RbAg4I5 by Materials Project. United States. doi:https://doi.org/10.17188/1283172
The Materials Project. 2020. "Materials Data on RbAg4I5 by Materials Project". United States. doi:https://doi.org/10.17188/1283172. https://www.osti.gov/servlets/purl/1283172. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283172,
title = {Materials Data on RbAg4I5 by Materials Project},
author = {The Materials Project},
abstractNote = {RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.64–4.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.54–4.15 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share edges with two AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.67–3.88 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.08 Å. In the third Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.76–2.83 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Ag1+ and four I1- atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.83–3.04 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.83–3.26 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.18 Å. In the eighth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one AgI4 tetrahedra, a cornercorner with one IRb2Ag2 trigonal pyramid, and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.84–3.01 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.08 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.19 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share a cornercorner with one AgAgI4 tetrahedra and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.07 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.93 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.74–2.96 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.52 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.14 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.89 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the seventh I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted IRb2Ag2 trigonal pyramids that share a cornercorner with one AgAgI4 tetrahedra. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.},
doi = {10.17188/1283172},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}