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Title: Materials Data on KTi2H2F11 by Materials Project

Abstract

KTi2H2F11 crystallizes in the triclinic P-1 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 2.73–3.13 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 2.78–3.16 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ti–F bond distances ranging from 1.79–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Ti–F bond distances ranging from 1.83–1.96 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Ti–F bond distances ranging from 1.79–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded tomore » six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Ti–F bond distances ranging from 1.79–2.01 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.60 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.60 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.64 Å) H–F bond length. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two K1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to two K1+ and one Ti4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one Ti4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to two K1+ and one H1+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to two K1+ and one H1+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to two K1+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203037
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; KTi2H2F11; F-H-K-Ti
OSTI Identifier:
1751015
DOI:
https://doi.org/10.17188/1751015

Citation Formats

The Materials Project. Materials Data on KTi2H2F11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751015.
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The Materials Project. Materials Data on KTi2H2F11 by Materials Project. United States. doi:https://doi.org/10.17188/1751015
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The Materials Project. 2020. "Materials Data on KTi2H2F11 by Materials Project". United States. doi:https://doi.org/10.17188/1751015. https://www.osti.gov/servlets/purl/1751015. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1751015,
title = {Materials Data on KTi2H2F11 by Materials Project},
author = {The Materials Project},
abstractNote = {KTi2H2F11 crystallizes in the triclinic P-1 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 2.73–3.13 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 2.78–3.16 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Ti–F bond distances ranging from 1.79–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Ti–F bond distances ranging from 1.83–1.96 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Ti–F bond distances ranging from 1.79–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Ti–F bond distances ranging from 1.79–2.01 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.60 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.60 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.64 Å) H–F bond length. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two K1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to two K1+ and one Ti4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one Ti4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to two K1+ and one H1+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to two K1+ and one H1+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to two K1+ and one H1+ atom.},
doi = {10.17188/1751015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1751015
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