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Title: Materials Data on ZnCoF5 by Materials Project

Abstract

CoZnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Co–F bond distances ranging from 1.85–2.04 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Co–F bond distances ranging from 1.85–2.04 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 CoF6 octahedra, edges with two CoF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Zn–F bond distances ranging from 2.01–2.52 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 CoF6 octahedra, edges with two CoF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Zn–F bond distances ranging from 2.02–2.59 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Co3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Co3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-14327
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; ZnCoF5; Co-F-Zn
OSTI Identifier:
1319107
DOI:
https://doi.org/10.17188/1319107

Citation Formats

The Materials Project. Materials Data on ZnCoF5 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1319107.
The Materials Project. Materials Data on ZnCoF5 by Materials Project. United States. doi:https://doi.org/10.17188/1319107
The Materials Project. 2014. "Materials Data on ZnCoF5 by Materials Project". United States. doi:https://doi.org/10.17188/1319107. https://www.osti.gov/servlets/purl/1319107. Pub date:Thu Feb 06 00:00:00 EST 2014
@article{osti_1319107,
title = {Materials Data on ZnCoF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CoZnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Co–F bond distances ranging from 1.85–2.04 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Co–F bond distances ranging from 1.85–2.04 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 CoF6 octahedra, edges with two CoF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Zn–F bond distances ranging from 2.01–2.52 Å. In the second Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four CoF6 octahedra, edges with two CoF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Zn–F bond distances ranging from 2.02–2.59 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Co3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Co3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom.},
doi = {10.17188/1319107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}