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Title: Materials Data on KCa2Nb3O10 by Materials Project

Abstract

KCa2Nb3O10 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.89 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.83 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.51–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share faces with four NbO6 octahedra. There are a spread ofmore » Ca–O bond distances ranging from 2.41–2.96 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.44 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are two shorter (1.96 Å) and four longer (2.04 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and two Nb5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557195
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; KCa2Nb3O10; Ca-K-Nb-O
OSTI Identifier:
1269736
DOI:
10.17188/1269736

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCa2Nb3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269736.
Persson, Kristin, & Project, Materials. Materials Data on KCa2Nb3O10 by Materials Project. United States. doi:10.17188/1269736.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCa2Nb3O10 by Materials Project". United States. doi:10.17188/1269736. https://www.osti.gov/servlets/purl/1269736. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269736,
title = {Materials Data on KCa2Nb3O10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCa2Nb3O10 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.89 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.83 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.51–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share faces with four NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.96 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.44 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are two shorter (1.96 Å) and four longer (2.04 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and two Nb5+ atoms.},
doi = {10.17188/1269736},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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