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Title: Materials Data on KCa2Nb3O10 by Materials Project

Abstract

KCa2Nb3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.85 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.87 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–33°. There are a spread of Nb–O bond distances ranging from 1.94–2.17 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 1.80–2.42 Å. In the third 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 1.80–2.41 Å. There are ten inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-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 equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-1223594
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:
1676866
DOI:
https://doi.org/10.17188/1676866

Citation Formats

The Materials Project. Materials Data on KCa2Nb3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676866.
The Materials Project. Materials Data on KCa2Nb3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1676866
The Materials Project. 2020. "Materials Data on KCa2Nb3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1676866. https://www.osti.gov/servlets/purl/1676866. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1676866,
title = {Materials Data on KCa2Nb3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {KCa2Nb3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.85 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.87 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–33°. There are a spread of Nb–O bond distances ranging from 1.94–2.17 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 1.80–2.42 Å. In the third 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 1.80–2.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-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 equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1676866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}