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Title: Materials Data on Y2CuO4 by Materials Project

Abstract

Y2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.64 Å) Y–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Cu2+ atoms to form distorted OY4Cu2 octahedra that share corners with two equivalent OY4Cu2 octahedra, corners with twelve equivalent OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, edges with two equivalent OY4 tetrahedra, and faces with four equivalent OY4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with twelve equivalent OY4Cu2 octahedra, corners with four equivalent OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°.

Publication Date:
Other Number(s):
mp-754364
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; Y2CuO4; Cu-O-Y
OSTI Identifier:
1289398
DOI:
https://doi.org/10.17188/1289398

Citation Formats

The Materials Project. Materials Data on Y2CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289398.
The Materials Project. Materials Data on Y2CuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1289398
The Materials Project. 2020. "Materials Data on Y2CuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1289398. https://www.osti.gov/servlets/purl/1289398. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1289398,
title = {Materials Data on Y2CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.64 Å) Y–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Cu2+ atoms to form distorted OY4Cu2 octahedra that share corners with two equivalent OY4Cu2 octahedra, corners with twelve equivalent OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, edges with two equivalent OY4 tetrahedra, and faces with four equivalent OY4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with twelve equivalent OY4Cu2 octahedra, corners with four equivalent OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°.},
doi = {10.17188/1289398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}