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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 3.55–4.25 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 3.53–4.06 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 3.54–4.05 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share corners with two AgAgI4 tetrahedra, an edgeedge with one AgI4 tetrahedra, and an edgeedge with one AgI4 trigonal pyramid. There are a spread of Rb–I bond distances ranging from 3.66–3.86 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 2.80–3.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to threemore » I1- atoms. There are a spread of Ag–I bond distances ranging from 2.68–3.67 Å. In the third 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 2.77–2.82 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–I bond distances ranging from 2.79–3.68 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four I1- atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.82–3.09 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are two shorter (2.76 Å) and one longer (2.94 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one RbI6 octahedra and an edgeedge with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 87°. There are a spread of Ag–I bond distances ranging from 2.83–3.09 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 RbI6 octahedra and an edgeedge with one AgI4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The Ag–Ag bond length is 3.14 Å. There are a spread of Ag–I bond distances ranging from 2.80–3.13 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and four I1- atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.78–3.22 Å. In the tenth Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.80–3.02 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.79–3.13 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.71–2.89 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–I bond distances ranging from 2.75–3.03 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two Ag1+ and three I1- atoms. The Ag–Ag bond length is 3.03 Å. There are a spread of Ag–I bond distances ranging from 2.74–2.92 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 2.82–2.98 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–3.43 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 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three 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 2-coordinate geometry to two 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 in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. 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 3-coordinate 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 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 4-coordinate 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 6-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 5-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 5-coordinate geometry to five Ag1+ atoms.« less

Publication Date:
Other Number(s):
mp-676687
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:
1283139
DOI:
https://doi.org/10.17188/1283139

Citation Formats

The Materials Project. Materials Data on RbAg4I5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283139.
The Materials Project. Materials Data on RbAg4I5 by Materials Project. United States. doi:https://doi.org/10.17188/1283139
The Materials Project. 2020. "Materials Data on RbAg4I5 by Materials Project". United States. doi:https://doi.org/10.17188/1283139. https://www.osti.gov/servlets/purl/1283139. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283139,
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 3.55–4.25 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 3.53–4.06 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 3.54–4.05 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share corners with two AgAgI4 tetrahedra, an edgeedge with one AgI4 tetrahedra, and an edgeedge with one AgI4 trigonal pyramid. There are a spread of Rb–I bond distances ranging from 3.66–3.86 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 2.80–3.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.68–3.67 Å. In the third 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 2.77–2.82 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–I bond distances ranging from 2.79–3.68 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four I1- atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.82–3.09 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are two shorter (2.76 Å) and one longer (2.94 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one RbI6 octahedra and an edgeedge with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 87°. There are a spread of Ag–I bond distances ranging from 2.83–3.09 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 RbI6 octahedra and an edgeedge with one AgI4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The Ag–Ag bond length is 3.14 Å. There are a spread of Ag–I bond distances ranging from 2.80–3.13 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and four I1- atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.78–3.22 Å. In the tenth Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.80–3.02 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.79–3.13 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.71–2.89 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–I bond distances ranging from 2.75–3.03 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two Ag1+ and three I1- atoms. The Ag–Ag bond length is 3.03 Å. There are a spread of Ag–I bond distances ranging from 2.74–2.92 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 2.82–2.98 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–3.43 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 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three 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 2-coordinate geometry to two 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 in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. 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 3-coordinate 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 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 4-coordinate 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 6-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 5-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 5-coordinate geometry to five Ag1+ atoms.},
doi = {10.17188/1283139},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}