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Title: Materials Data on Rb2Cd2(SO4)3 by Materials Project

Abstract

Rb2Cd2(SO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.14 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.54 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.51 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.40 Å.more » In the third Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share corners with three SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.35 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.49 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–46°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 22–55°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the sixth S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Cd2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. The O–O bond length is 1.48 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Cd2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. The O–O bond length is 1.49 Å. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one O2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one Cd2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-680460
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rb2Cd2(SO4)3; Cd-O-Rb-S
OSTI Identifier:
1283642
DOI:
https://doi.org/10.17188/1283642

Citation Formats

The Materials Project. Materials Data on Rb2Cd2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283642.
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The Materials Project. Materials Data on Rb2Cd2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1283642
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The Materials Project. 2020. "Materials Data on Rb2Cd2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1283642. https://www.osti.gov/servlets/purl/1283642. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1283642,
title = {Materials Data on Rb2Cd2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Cd2(SO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.14 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.54 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.51 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.40 Å. In the third Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share corners with three SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.35 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.49 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–46°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 22–55°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the sixth S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Cd2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. The O–O bond length is 1.48 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Cd2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. The O–O bond length is 1.49 Å. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one O2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one Cd2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom.},
doi = {10.17188/1283642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1283642
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