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Title: Materials Data on Rb3AgO2 by Materials Project

Abstract

Rb3AgO2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to one Ag1+ and four O2- atoms. The Rb–Ag bond length is 3.38 Å. There are a spread of Rb–O bond distances ranging from 2.71–3.27 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.92–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.24 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–2.99 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread ofmore » Rb–O bond distances ranging from 2.74–3.17 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.35 Å. In the eighth Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.11 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.34 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.16 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.88 Å) and one longer (3.00 Å) Rb–O bond lengths. In the twelfth Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.02 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Ag–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ag1+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the third O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-553907
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; Rb3AgO2; Ag-O-Rb
OSTI Identifier:
1267631
DOI:
10.17188/1267631

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb3AgO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267631.
Persson, Kristin, & Project, Materials. Materials Data on Rb3AgO2 by Materials Project. United States. doi:10.17188/1267631.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb3AgO2 by Materials Project". United States. doi:10.17188/1267631. https://www.osti.gov/servlets/purl/1267631. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1267631,
title = {Materials Data on Rb3AgO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb3AgO2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to one Ag1+ and four O2- atoms. The Rb–Ag bond length is 3.38 Å. There are a spread of Rb–O bond distances ranging from 2.71–3.27 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.92–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.24 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–2.99 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.17 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.35 Å. In the eighth Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.11 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.34 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.16 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.88 Å) and one longer (3.00 Å) Rb–O bond lengths. In the twelfth Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.02 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Ag–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ag1+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the third O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom.},
doi = {10.17188/1267631},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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