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Title: Materials Data on DyCu(WO4)2 by Materials Project

Abstract

DyCu(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Dy–O bond distances ranging from 2.28–2.32 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505168
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; DyCu(WO4)2; Cu-Dy-O-W
OSTI Identifier:
1262331
DOI:
10.17188/1262331

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on DyCu(WO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262331.
Persson, Kristin, & Project, Materials. Materials Data on DyCu(WO4)2 by Materials Project. United States. doi:10.17188/1262331.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on DyCu(WO4)2 by Materials Project". United States. doi:10.17188/1262331. https://www.osti.gov/servlets/purl/1262331. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1262331,
title = {Materials Data on DyCu(WO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {DyCu(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Dy–O bond distances ranging from 2.28–2.32 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent DyO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one W6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two W6+ atoms.},
doi = {10.17188/1262331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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