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Title: Materials Data on KNiSbO4 by Materials Project

Abstract

KNiSbO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.83 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with four equivalent SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.09–2.13 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with two equivalent SbO6 octahedra and edges with four equivalent NiO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ni2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one K1+, one Ni2+, and two equivalent Sb5+ atoms to form distorted OKNiSb2 trigonal pyramids that share corners with five equivalent OK2NiSb2 square pyramids, corners with three OKNi2Sb trigonal pyramids, an edgeedge with one OK2NiSb2 square pyramid, and edges with two equivalent OKNi2Sb trigonal pyramids. In the third O2- site, O2-more » is bonded to two equivalent K1+, one Ni2+, and two equivalent Sb5+ atoms to form distorted OK2NiSb2 square pyramids that share corners with seven OKNi2Sb trigonal pyramids, edges with two equivalent OK2NiSb2 square pyramids, and edges with three OKNi2Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to one K1+, two equivalent Ni2+, and one Sb5+ atom to form distorted OKNi2Sb trigonal pyramids that share corners with two equivalent OK2NiSb2 square pyramids, corners with three OKNi2Sb trigonal pyramids, edges with two equivalent OK2NiSb2 square pyramids, and edges with two equivalent OKNiSb2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1223391
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; KNiSbO4; K-Ni-O-Sb
OSTI Identifier:
1723090
DOI:
https://doi.org/10.17188/1723090

Citation Formats

The Materials Project. Materials Data on KNiSbO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1723090.
The Materials Project. Materials Data on KNiSbO4 by Materials Project. United States. doi:https://doi.org/10.17188/1723090
The Materials Project. 2019. "Materials Data on KNiSbO4 by Materials Project". United States. doi:https://doi.org/10.17188/1723090. https://www.osti.gov/servlets/purl/1723090. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1723090,
title = {Materials Data on KNiSbO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KNiSbO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.83 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with four equivalent SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.09–2.13 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with two equivalent SbO6 octahedra and edges with four equivalent NiO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ni2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one K1+, one Ni2+, and two equivalent Sb5+ atoms to form distorted OKNiSb2 trigonal pyramids that share corners with five equivalent OK2NiSb2 square pyramids, corners with three OKNi2Sb trigonal pyramids, an edgeedge with one OK2NiSb2 square pyramid, and edges with two equivalent OKNi2Sb trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent K1+, one Ni2+, and two equivalent Sb5+ atoms to form distorted OK2NiSb2 square pyramids that share corners with seven OKNi2Sb trigonal pyramids, edges with two equivalent OK2NiSb2 square pyramids, and edges with three OKNi2Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to one K1+, two equivalent Ni2+, and one Sb5+ atom to form distorted OKNi2Sb trigonal pyramids that share corners with two equivalent OK2NiSb2 square pyramids, corners with three OKNi2Sb trigonal pyramids, edges with two equivalent OK2NiSb2 square pyramids, and edges with two equivalent OKNiSb2 trigonal pyramids.},
doi = {10.17188/1723090},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}