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Title: Materials Data on Ba2ZnCuNi2F14 by Materials Project

Abstract

Ba2Ni2CuZnF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.14 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ni–F bond distances ranging from 1.96–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners withmore » two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ni–F bond distances ranging from 1.84–2.01 Å. In the third Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–F bond distances ranging from 1.97–2.12 Å. In the fourth Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–F bond distances ranging from 1.84–2.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–F bond distances ranging from 1.86–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–F bond distances ranging from 1.91–1.98 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zn–F bond distances ranging from 2.04–2.33 Å. In the second Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 2.04–2.54 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ni3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ni3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ni3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one Ni3+ atom. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ni3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ni3+ atom.« less

Publication Date:
Other Number(s):
mvc-2456
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Ba-Cu-F-Ni-Zn; Ba2ZnCuNi2F14; crystal structure
OSTI Identifier:
1320191
DOI:
https://doi.org/10.17188/1320191

Citation Formats

Materials Data on Ba2ZnCuNi2F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320191.
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Materials Data on Ba2ZnCuNi2F14 by Materials Project. United States. doi:https://doi.org/10.17188/1320191
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2020. "Materials Data on Ba2ZnCuNi2F14 by Materials Project". United States. doi:https://doi.org/10.17188/1320191. https://www.osti.gov/servlets/purl/1320191. Pub date:Fri May 01 00:00:00 EDT 2020
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@article{osti_1320191,
title = {Materials Data on Ba2ZnCuNi2F14 by Materials Project},
abstractNote = {Ba2Ni2CuZnF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.14 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ni–F bond distances ranging from 1.96–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ni–F bond distances ranging from 1.84–2.01 Å. In the third Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–F bond distances ranging from 1.97–2.12 Å. In the fourth Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–F bond distances ranging from 1.84–2.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–F bond distances ranging from 1.86–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–F bond distances ranging from 1.91–1.98 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Zn–F bond distances ranging from 2.04–2.33 Å. In the second Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 2.04–2.54 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ni3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ni3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ni3+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one Ni3+ atom. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Ni3+, and one Zn2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Cu2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Zn2+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ni3+, and one Zn2+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ni3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ni3+ atom.},
doi = {10.17188/1320191},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1320191
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