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Title: Materials Data on K3TaO2F7 by Materials Project

Abstract

K3TaO2F7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent F atoms. There are two shorter (2.63 Å) and two longer (2.71 Å) K–F bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to one O and seven F atoms. The K–O bond length is 3.00 Å. There are a spread of K–F bond distances ranging from 2.51–3.19 Å. Ta is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O and five F atoms. Both Ta–O bond lengths are 2.12 Å. There are a spread of Ta–F bond distances ranging from 1.92–1.95 Å. O is bonded in a 3-coordinate geometry to one K, one Ta, and one O atom. The O–O bond length is 1.35 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent K and one Ta atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Ta atom. In the third F site, F ismore » bonded to four K atoms to form a mixture of distorted edge and corner-sharing FK4 trigonal pyramids. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Ta atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Ta atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198208
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3TaO2F7; F-K-O-Ta
OSTI Identifier:
1731778
DOI:
https://doi.org/10.17188/1731778

Citation Formats

The Materials Project. Materials Data on K3TaO2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731778.
The Materials Project. Materials Data on K3TaO2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1731778
The Materials Project. 2020. "Materials Data on K3TaO2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1731778. https://www.osti.gov/servlets/purl/1731778. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1731778,
title = {Materials Data on K3TaO2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {K3TaO2F7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent F atoms. There are two shorter (2.63 Å) and two longer (2.71 Å) K–F bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to one O and seven F atoms. The K–O bond length is 3.00 Å. There are a spread of K–F bond distances ranging from 2.51–3.19 Å. Ta is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O and five F atoms. Both Ta–O bond lengths are 2.12 Å. There are a spread of Ta–F bond distances ranging from 1.92–1.95 Å. O is bonded in a 3-coordinate geometry to one K, one Ta, and one O atom. The O–O bond length is 1.35 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent K and one Ta atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Ta atom. In the third F site, F is bonded to four K atoms to form a mixture of distorted edge and corner-sharing FK4 trigonal pyramids. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Ta atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Ta atom.},
doi = {10.17188/1731778},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}