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Title: Materials Data on KTa5O13 by Materials Project

Abstract

KTa5O13 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.22 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Ta–O bond distances ranging from 1.89–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- ismore » bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1201381
Report Number(s):
mp-27169
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; KTa5O13; K-O-Ta

Citation Formats

The Materials Project. Materials Data on KTa5O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201381.
The Materials Project. Materials Data on KTa5O13 by Materials Project. United States. https://doi.org/10.17188/1201381
The Materials Project. 2020. "Materials Data on KTa5O13 by Materials Project". United States. https://doi.org/10.17188/1201381. https://www.osti.gov/servlets/purl/1201381.
@article{osti_1201381,
title = {Materials Data on KTa5O13 by Materials Project},
author = {The Materials Project},
abstractNote = {KTa5O13 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.22 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Ta–O bond distances ranging from 1.89–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms.},
doi = {10.17188/1201381},
url = {https://www.osti.gov/biblio/1201381}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}