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Title: Materials Data on K3Na2InO4 by Materials Project

Abstract

K3Na2InO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.17 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.18 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra and an edgeedge with one InO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra andmore » an edgeedge with one NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, two Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-553975
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; K3Na2InO4; In-K-Na-O
OSTI Identifier:
1267669
DOI:
10.17188/1267669

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Na2InO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267669.
Persson, Kristin, & Project, Materials. Materials Data on K3Na2InO4 by Materials Project. United States. doi:10.17188/1267669.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Na2InO4 by Materials Project". United States. doi:10.17188/1267669. https://www.osti.gov/servlets/purl/1267669. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267669,
title = {Materials Data on K3Na2InO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Na2InO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.17 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.18 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra and an edgeedge with one InO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, two Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two Na1+, and one In3+ atom.},
doi = {10.17188/1267669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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