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Title: Materials Data on K2TiOF4 by Materials Project

Abstract

K2TiOF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–3.13 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of K–O bond distances ranging from 2.91–3.18 Å. There are a spread of K–F bond distances ranging from 2.75–3.29 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to two O2- and nine F1- atoms. There are one shorter (3.20 Å) and one longer (3.27 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.17 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (3.00 Å) and one longer (3.07 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–3.15 Å. In the fifth K1+more » site, K1+ is bonded in a 11-coordinate geometry to two O2- and nine F1- atoms. There are one shorter (3.23 Å) and one longer (3.31 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–3.21 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.89 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.89 Å. In the eighth K1+ site, K1+ is bonded in a 11-coordinate geometry to two O2- and nine F1- atoms. There are one shorter (3.11 Å) and one longer (3.21 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.69–3.38 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There is one shorter (1.86 Å) and one longer (1.87 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.92–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is one shorter (1.87 Å) and one longer (1.88 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.90–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There is one shorter (1.86 Å) and one longer (1.87 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.92–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is one shorter (1.87 Å) and one longer (1.88 Å) Ti–O bond length. There is one shorter (1.90 Å) and three longer (1.98 Å) Ti–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four K1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three K1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to three K1+ and two Ti4+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to five K1+ and one Ti4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti4+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556623
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; K2TiOF4; F-K-O-Ti
OSTI Identifier:
1269450
DOI:
10.17188/1269450

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2TiOF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269450.
Persson, Kristin, & Project, Materials. Materials Data on K2TiOF4 by Materials Project. United States. doi:10.17188/1269450.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2TiOF4 by Materials Project". United States. doi:10.17188/1269450. https://www.osti.gov/servlets/purl/1269450. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269450,
title = {Materials Data on K2TiOF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2TiOF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–3.13 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of K–O bond distances ranging from 2.91–3.18 Å. There are a spread of K–F bond distances ranging from 2.75–3.29 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to two O2- and nine F1- atoms. There are one shorter (3.20 Å) and one longer (3.27 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.17 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (3.00 Å) and one longer (3.07 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–3.15 Å. In the fifth K1+ site, K1+ is bonded in a 11-coordinate geometry to two O2- and nine F1- atoms. There are one shorter (3.23 Å) and one longer (3.31 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–3.21 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.89 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.89 Å. In the eighth K1+ site, K1+ is bonded in a 11-coordinate geometry to two O2- and nine F1- atoms. There are one shorter (3.11 Å) and one longer (3.21 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.69–3.38 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There is one shorter (1.86 Å) and one longer (1.87 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.92–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is one shorter (1.87 Å) and one longer (1.88 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.90–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There is one shorter (1.86 Å) and one longer (1.87 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.92–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to two O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is one shorter (1.87 Å) and one longer (1.88 Å) Ti–O bond length. There is one shorter (1.90 Å) and three longer (1.98 Å) Ti–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four K1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three K1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to three K1+ and two Ti4+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to five K1+ and one Ti4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti4+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.},
doi = {10.17188/1269450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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