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Title: Materials Data on Ba5In3F19 by Materials Project

Abstract

Ba5In3F19 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.35 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.25 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ninemore » F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.08 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.27 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.01 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form a mixture of distorted corner and edge-sharing InF7 pentagonal bipyramids. There are a spread of In–F bond distances ranging from 2.08–2.35 Å. In the second In3+ site, In3+ is bonded to seven F1- atoms to form a mixture of distorted corner and edge-sharing InF7 pentagonal bipyramids. There are a spread of In–F bond distances ranging from 2.09–2.42 Å. In the third In3+ site, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.16 Å. In the fourth In3+ site, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.09–2.14 Å. In the fifth In3+ site, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.09–2.13 Å. In the sixth In3+ site, In3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of In–F bond distances ranging from 2.13–2.25 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one In3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two In3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one In3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted tetrahedral geometry to two Ba2+ and two In3+ atoms. In the seventeenth F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the nineteenth F1- site, F1- is bonded to four Ba2+ atoms to form distorted corner-sharing FBa4 tetrahedra. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one In3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the twenty-fourth F1- site, F1- is bonded to three Ba2+ and one In3+ atom to form distorted corner-sharing FBa3In tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twenty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one In3+ atom. In the thirty-first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the thirty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the thirty-third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one In3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the thirty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom.« less

Publication Date:
Other Number(s):
mp-1201460
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; Ba5In3F19; Ba-F-In
OSTI Identifier:
1707476
DOI:
https://doi.org/10.17188/1707476

Citation Formats

The Materials Project. Materials Data on Ba5In3F19 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707476.
The Materials Project. Materials Data on Ba5In3F19 by Materials Project. United States. doi:https://doi.org/10.17188/1707476
The Materials Project. 2019. "Materials Data on Ba5In3F19 by Materials Project". United States. doi:https://doi.org/10.17188/1707476. https://www.osti.gov/servlets/purl/1707476. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707476,
title = {Materials Data on Ba5In3F19 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5In3F19 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.35 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.25 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.08 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.27 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.01 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form a mixture of distorted corner and edge-sharing InF7 pentagonal bipyramids. There are a spread of In–F bond distances ranging from 2.08–2.35 Å. In the second In3+ site, In3+ is bonded to seven F1- atoms to form a mixture of distorted corner and edge-sharing InF7 pentagonal bipyramids. There are a spread of In–F bond distances ranging from 2.09–2.42 Å. In the third In3+ site, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.08–2.16 Å. In the fourth In3+ site, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.09–2.14 Å. In the fifth In3+ site, In3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of In–F bond distances ranging from 2.09–2.13 Å. In the sixth In3+ site, In3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of In–F bond distances ranging from 2.13–2.25 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one In3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two In3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one In3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted tetrahedral geometry to two Ba2+ and two In3+ atoms. In the seventeenth F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the nineteenth F1- site, F1- is bonded to four Ba2+ atoms to form distorted corner-sharing FBa4 tetrahedra. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one In3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one In3+ atom. In the twenty-fourth F1- site, F1- is bonded to three Ba2+ and one In3+ atom to form distorted corner-sharing FBa3In tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the twenty-eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twenty-ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one In3+ atom. In the thirty-first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the thirty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the thirty-third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one In3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the thirty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom.},
doi = {10.17188/1707476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}