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Title: Materials Data on KCaNb2O6F by Materials Project

Abstract

KCaNb2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share edges with two equivalent KO6F2 hexagonal bipyramids, edges with four equivalent CaO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) K–O bond lengths. Both K–F bond lengths are 2.50 Å. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent CaO6F2 hexagonal bipyramids, edges with four equivalent KO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are four shorter (2.69 Å) and two longer (2.73 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.18 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four equivalent KO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are two shorter (2.01 Å) and four longer (2.03 Å) Nb–O bond lengths. In themore » second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent KO6F2 hexagonal bipyramids, and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ca2+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. F1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK2Ca2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-682067
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; KCaNb2O6F; Ca-F-K-Nb-O
OSTI Identifier:
1283751
DOI:
https://doi.org/10.17188/1283751

Citation Formats

The Materials Project. Materials Data on KCaNb2O6F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283751.
The Materials Project. Materials Data on KCaNb2O6F by Materials Project. United States. doi:https://doi.org/10.17188/1283751
The Materials Project. 2020. "Materials Data on KCaNb2O6F by Materials Project". United States. doi:https://doi.org/10.17188/1283751. https://www.osti.gov/servlets/purl/1283751. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283751,
title = {Materials Data on KCaNb2O6F by Materials Project},
author = {The Materials Project},
abstractNote = {KCaNb2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share edges with two equivalent KO6F2 hexagonal bipyramids, edges with four equivalent CaO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) K–O bond lengths. Both K–F bond lengths are 2.50 Å. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent CaO6F2 hexagonal bipyramids, edges with four equivalent KO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are four shorter (2.69 Å) and two longer (2.73 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.18 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four equivalent KO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are two shorter (2.01 Å) and four longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent KO6F2 hexagonal bipyramids, and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ca2+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. F1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK2Ca2 tetrahedra.},
doi = {10.17188/1283751},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}