U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y10H21 by Materials Project
Abstract
Y10H21 is alpha bismuth trifluoride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.25–2.59 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are one shorter (2.20 Å) and seven longer (2.26 Å) Y–H bond lengths. In the third Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.21–2.58 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are a spread of Y–H bond distances ranging from 2.20–2.27 Å. In the fifth Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.26–2.58 Å. There are eleven inequivalent H sites. In the first H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners withmore »
- Publication Date:
- Other Number(s):
- mp-32697
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-Y; Y10H21; crystal structure
- OSTI Identifier:
- 1206358
- DOI:
- https://doi.org/10.17188/1206358
Citation Formats
Materials Data on Y10H21 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206358.
Materials Data on Y10H21 by Materials Project. United States. doi:https://doi.org/10.17188/1206358
2020.
"Materials Data on Y10H21 by Materials Project". United States. doi:https://doi.org/10.17188/1206358. https://www.osti.gov/servlets/purl/1206358. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1206358,
title = {Materials Data on Y10H21 by Materials Project},
abstractNote = {Y10H21 is alpha bismuth trifluoride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.25–2.59 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are one shorter (2.20 Å) and seven longer (2.26 Å) Y–H bond lengths. In the third Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.21–2.58 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are a spread of Y–H bond distances ranging from 2.20–2.27 Å. In the fifth Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.26–2.58 Å. There are eleven inequivalent H sites. In the first H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with three equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the third H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fourth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fifth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the sixth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the seventh H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the eighth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the ninth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the tenth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the eleventh H site, H is bonded to six Y atoms to form a mixture of corner and face-sharing HY6 octahedra.},
doi = {10.17188/1206358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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