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Title: Materials Data on Y2Cu3(WO4)6 by Materials Project

Abstract

Y2Cu3(WO4)6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Y–O bond distances ranging from 2.22–2.40 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent YO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent YO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of W–O bond distances ranging from 1.81–2.16 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent YO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are amore » spread of W–O bond distances ranging from 1.76–2.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.61 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.05 Å) Cu–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent W6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms.« less

Publication Date:
Other Number(s):
mvc-14431
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; Y2Cu3(WO4)6; Cu-O-W-Y
OSTI Identifier:
1319136
DOI:
https://doi.org/10.17188/1319136

Citation Formats

The Materials Project. Materials Data on Y2Cu3(WO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319136.
The Materials Project. Materials Data on Y2Cu3(WO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1319136
The Materials Project. 2020. "Materials Data on Y2Cu3(WO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1319136. https://www.osti.gov/servlets/purl/1319136. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1319136,
title = {Materials Data on Y2Cu3(WO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Cu3(WO4)6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Y–O bond distances ranging from 2.22–2.40 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent YO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent YO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of W–O bond distances ranging from 1.81–2.16 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent YO6 octahedra and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of W–O bond distances ranging from 1.76–2.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.61 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.05 Å) Cu–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent W6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms.},
doi = {10.17188/1319136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}