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Title: Materials Data on KNa(MoO3)2 by Materials Project

Abstract

KNa(MoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.83 Å) K–O bond lengths. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.82 Å) Na–O bond lengths. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.96 Å) and five longer (1.99 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- ismore » bonded to two equivalent K1+, two equivalent Na1+, and two equivalent Mo5+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4Mo2 octahedra, edges with four equivalent OK2Na2Mo2 octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo5+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK4Mo2 octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mo5+ atoms.« less

Publication Date:
Other Number(s):
mp-1076831
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; KNa(MoO3)2; K-Mo-Na-O
OSTI Identifier:
1475827
DOI:
https://doi.org/10.17188/1475827

Citation Formats

The Materials Project. Materials Data on KNa(MoO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1475827.
The Materials Project. Materials Data on KNa(MoO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1475827
The Materials Project. 2020. "Materials Data on KNa(MoO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1475827. https://www.osti.gov/servlets/purl/1475827. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1475827,
title = {Materials Data on KNa(MoO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KNa(MoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.83 Å) K–O bond lengths. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.82 Å) Na–O bond lengths. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.96 Å) and five longer (1.99 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent Mo5+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4Mo2 octahedra, edges with four equivalent OK2Na2Mo2 octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo5+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK4Mo2 octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mo5+ atoms.},
doi = {10.17188/1475827},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}