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Title: Materials Data on ZnNiF5 by Materials Project

Abstract

NiZnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 NiF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ni–F bond distances ranging from 1.82–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ni–F bond distances ranging from 1.82–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Zn–F bond distances ranging from 1.96–2.48 Å. In the second Zn2+more » site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Zn–F bond distances ranging from 1.96–2.47 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ni3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ni3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mvc-14332
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; ZnNiF5; F-Ni-Zn
OSTI Identifier:
1319109
DOI:
https://doi.org/10.17188/1319109

Citation Formats

The Materials Project. Materials Data on ZnNiF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319109.
The Materials Project. Materials Data on ZnNiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1319109
The Materials Project. 2020. "Materials Data on ZnNiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1319109. https://www.osti.gov/servlets/purl/1319109. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1319109,
title = {Materials Data on ZnNiF5 by Materials Project},
author = {The Materials Project},
abstractNote = {NiZnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 NiF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ni–F bond distances ranging from 1.82–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ni–F bond distances ranging from 1.82–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Zn–F bond distances ranging from 1.96–2.48 Å. In the second Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Zn–F bond distances ranging from 1.96–2.47 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ni3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ni3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Ni3+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ni3+ and one Zn2+ atom.},
doi = {10.17188/1319109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}