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Title: Materials Data on K2Ta2(OF2)3 by Materials Project

Abstract

K2Ta2O3F6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.92–3.10 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.75–2.99 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There is two shorter (1.92 Å) and one longer (1.93 Å) Ta–O bond length. There are one shorter (2.00 Å) and two longer (2.01 Å) Ta–F bond lengths. In the second Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. All Ta–O bond lengths are 1.93 Å. There are two shorter (1.99 Å) and one longer (2.01 Å) Ta–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ta5+ atom.« less

Publication Date:
Other Number(s):
mp-6651
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; K2Ta2(OF2)3; F-K-O-Ta
OSTI Identifier:
1281464
DOI:
https://doi.org/10.17188/1281464

Citation Formats

The Materials Project. Materials Data on K2Ta2(OF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281464.
The Materials Project. Materials Data on K2Ta2(OF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1281464
The Materials Project. 2020. "Materials Data on K2Ta2(OF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1281464. https://www.osti.gov/servlets/purl/1281464. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281464,
title = {Materials Data on K2Ta2(OF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ta2O3F6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.92–3.10 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.75–2.99 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There is two shorter (1.92 Å) and one longer (1.93 Å) Ta–O bond length. There are one shorter (2.00 Å) and two longer (2.01 Å) Ta–F bond lengths. In the second Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. All Ta–O bond lengths are 1.93 Å. There are two shorter (1.99 Å) and one longer (2.01 Å) Ta–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ta5+ atom.},
doi = {10.17188/1281464},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}