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Title: Materials Data on KTb2Cu(MoO4)4 by Materials Project

Abstract

KTb2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.06–2.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded inmore » a distorted single-bond geometry to one K1+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Tb3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-699636
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; KTb2Cu(MoO4)4; Cu-K-Mo-O-Tb
OSTI Identifier:
1285552
DOI:
https://doi.org/10.17188/1285552

Citation Formats

The Materials Project. Materials Data on KTb2Cu(MoO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285552.
The Materials Project. Materials Data on KTb2Cu(MoO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1285552
The Materials Project. 2020. "Materials Data on KTb2Cu(MoO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1285552. https://www.osti.gov/servlets/purl/1285552. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285552,
title = {Materials Data on KTb2Cu(MoO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KTb2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.06–2.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Tb3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom.},
doi = {10.17188/1285552},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}