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Title: Materials Data on Na2CoNiF7 by Materials Project

Abstract

Na2CoNiF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Na–F bond distances ranging from 2.23–2.87 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.42 Å) and four longer (2.76 Å) Na–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Co–F bond distances ranging from 1.90–1.96 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent CoF6 octahedra, and edges with two equivalentmore » NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ni–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Ni2+ atom to form a mixture of corner and edge-sharing FNa3Ni tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Co3+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing FNa3Ni tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Co3+ atoms.« less

Publication Date:
Other Number(s):
mp-1210483
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; Na2CoNiF7; Co-F-Na-Ni
OSTI Identifier:
1652376
DOI:
https://doi.org/10.17188/1652376

Citation Formats

The Materials Project. Materials Data on Na2CoNiF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652376.
The Materials Project. Materials Data on Na2CoNiF7 by Materials Project. United States. doi:https://doi.org/10.17188/1652376
The Materials Project. 2020. "Materials Data on Na2CoNiF7 by Materials Project". United States. doi:https://doi.org/10.17188/1652376. https://www.osti.gov/servlets/purl/1652376. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652376,
title = {Materials Data on Na2CoNiF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CoNiF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Na–F bond distances ranging from 2.23–2.87 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.42 Å) and four longer (2.76 Å) Na–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Co–F bond distances ranging from 1.90–1.96 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent CoF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ni–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Ni2+ atom to form a mixture of corner and edge-sharing FNa3Ni tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Co3+, and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Co3+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing FNa3Ni tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Co3+ atoms.},
doi = {10.17188/1652376},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}