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Title: Materials Data on K3AgO2 by Materials Project

Abstract

K3AgO2 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 K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.93 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.19 Å. In the third K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.86 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted corner-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.26 Å. In the sixth K1+ site, K1+ is bonded to four O2- atoms to form distorted corner-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–2.89more » Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.23 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.06 Å. In the tenth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.37 Å. In the eleventh K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.32 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.13 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.04 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 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 (2.07 Å) Ag–O bond lengths. In the fourth 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom. In the third O2- site, O2- is bonded to five K1+ and one Ag1+ atom to form distorted edge-sharing OK5Ag octahedra. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded to five K1+ and one Ag1+ atom to form distorted edge-sharing OK5Ag octahedra. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to seven K1+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom.« less

Publication Date:
Other Number(s):
mp-572510
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; K3AgO2; Ag-K-O
OSTI Identifier:
1276407
DOI:
10.17188/1276407

Citation Formats

The Materials Project. Materials Data on K3AgO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276407.
The Materials Project. Materials Data on K3AgO2 by Materials Project. United States. doi:10.17188/1276407.
The Materials Project. 2020. "Materials Data on K3AgO2 by Materials Project". United States. doi:10.17188/1276407. https://www.osti.gov/servlets/purl/1276407. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276407,
title = {Materials Data on K3AgO2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3AgO2 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 K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.93 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.19 Å. In the third K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.86 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted corner-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.26 Å. In the sixth K1+ site, K1+ is bonded to four O2- atoms to form distorted corner-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–2.89 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.23 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.06 Å. In the tenth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.37 Å. In the eleventh K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.32 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.13 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.04 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 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 (2.07 Å) Ag–O bond lengths. In the fourth 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom. In the third O2- site, O2- is bonded to five K1+ and one Ag1+ atom to form distorted edge-sharing OK5Ag octahedra. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded to five K1+ and one Ag1+ atom to form distorted edge-sharing OK5Ag octahedra. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to seven K1+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ag1+ atom.},
doi = {10.17188/1276407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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