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Title: Materials Data on Y3H by Materials Project

Abstract

Y3H crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two Y3H sheets oriented in the (0, 0, 1) direction. there are four inequivalent Y sites. In the first Y site, Y is bonded in a single-bond geometry to two equivalent Y and one H atom. Both Y–Y bond lengths are 3.51 Å. The Y–H bond length is 2.19 Å. In the second Y site, Y is bonded in a linear geometry to four equivalent Y and two equivalent H atoms. There are two shorter (3.65 Å) and two longer (3.70 Å) Y–Y bond lengths. Both Y–H bond lengths are 2.26 Å. In the third Y site, Y is bonded in a bent 120 degrees geometry to one Y and two equivalent H atoms. The Y–Y bond length is 3.61 Å. Both Y–H bond lengths are 2.20 Å. In the fourth Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, edges with two equivalent YY12 cuboctahedra, edges with eight equivalent HY4 tetrahedra, and faces with two equivalent YY12 cuboctahedra. Both Y–Y bond lengths are 3.67 Å. H is bonded to four Y atomsmore » to form HY4 tetrahedra that share corners with three equivalent HY4 tetrahedra and edges with four equivalent YY12 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1205301
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; Y3H; H-Y
OSTI Identifier:
1753126
DOI:
https://doi.org/10.17188/1753126

Citation Formats

The Materials Project. Materials Data on Y3H by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753126.
The Materials Project. Materials Data on Y3H by Materials Project. United States. doi:https://doi.org/10.17188/1753126
The Materials Project. 2020. "Materials Data on Y3H by Materials Project". United States. doi:https://doi.org/10.17188/1753126. https://www.osti.gov/servlets/purl/1753126. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753126,
title = {Materials Data on Y3H by Materials Project},
author = {The Materials Project},
abstractNote = {Y3H crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two Y3H sheets oriented in the (0, 0, 1) direction. there are four inequivalent Y sites. In the first Y site, Y is bonded in a single-bond geometry to two equivalent Y and one H atom. Both Y–Y bond lengths are 3.51 Å. The Y–H bond length is 2.19 Å. In the second Y site, Y is bonded in a linear geometry to four equivalent Y and two equivalent H atoms. There are two shorter (3.65 Å) and two longer (3.70 Å) Y–Y bond lengths. Both Y–H bond lengths are 2.26 Å. In the third Y site, Y is bonded in a bent 120 degrees geometry to one Y and two equivalent H atoms. The Y–Y bond length is 3.61 Å. Both Y–H bond lengths are 2.20 Å. In the fourth Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, edges with two equivalent YY12 cuboctahedra, edges with eight equivalent HY4 tetrahedra, and faces with two equivalent YY12 cuboctahedra. Both Y–Y bond lengths are 3.67 Å. H is bonded to four Y atoms to form HY4 tetrahedra that share corners with three equivalent HY4 tetrahedra and edges with four equivalent YY12 cuboctahedra.},
doi = {10.17188/1753126},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}