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Title: Materials Data on K2NiF4 by Materials Project

Abstract

K2NiF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.88 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Ni2+ atom to form distorted FK5Ni octahedra that share corners with seventeen FK5Ni octahedra, edges with eight equivalent FK5Ni octahedra, and faces with four equivalent FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Ni2+ atoms to form distorted FK4Ni2 octahedra that share corners with fourteen FK5Ni octahedra, edges with two equivalent FK4Ni2 octahedra, and faces with eight FK5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556546
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; K2NiF4; F-K-Ni
OSTI Identifier:
1269411
DOI:
10.17188/1269411

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2NiF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269411.
Persson, Kristin, & Project, Materials. Materials Data on K2NiF4 by Materials Project. United States. doi:10.17188/1269411.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2NiF4 by Materials Project". United States. doi:10.17188/1269411. https://www.osti.gov/servlets/purl/1269411. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1269411,
title = {Materials Data on K2NiF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2NiF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.88 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Ni2+ atom to form distorted FK5Ni octahedra that share corners with seventeen FK5Ni octahedra, edges with eight equivalent FK5Ni octahedra, and faces with four equivalent FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Ni2+ atoms to form distorted FK4Ni2 octahedra that share corners with fourteen FK5Ni octahedra, edges with two equivalent FK4Ni2 octahedra, and faces with eight FK5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–57°.},
doi = {10.17188/1269411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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