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Title: Materials Data on CrNiAg2F7 by Materials Project

Abstract

CrNiAg2F7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with four equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent AgF8 hexagonal bipyramids, corners with four equivalent CrF6 octahedra, and edges with two equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.02 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, corners with two equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ag–F bond distances ranging from 2.33–2.94 Å. In the second Ag1+ site, Ag1+ is bonded inmore » a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.49–2.91 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms.« less

Publication Date:
Other Number(s):
mp-1213740
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; CrNiAg2F7; Ag-Cr-F-Ni
OSTI Identifier:
1662838
DOI:
https://doi.org/10.17188/1662838

Citation Formats

The Materials Project. Materials Data on CrNiAg2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662838.
The Materials Project. Materials Data on CrNiAg2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1662838
The Materials Project. 2020. "Materials Data on CrNiAg2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1662838. https://www.osti.gov/servlets/purl/1662838. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662838,
title = {Materials Data on CrNiAg2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {CrNiAg2F7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with four equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Cr–F bond distances ranging from 1.93–1.98 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent AgF8 hexagonal bipyramids, corners with four equivalent CrF6 octahedra, and edges with two equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.02 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, corners with two equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ag–F bond distances ranging from 2.33–2.94 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.49–2.91 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and two Ag1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing FNiAg3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and two equivalent Ag1+ atoms.},
doi = {10.17188/1662838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}