U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y5(GeSb)2 by Materials Project
Abstract
Y5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted YGe3Sb3 pentagonal pyramids that share corners with three equivalent YGe4Sb2 octahedra, corners with ten equivalent YGe3Sb3 pentagonal pyramids, edges with seven equivalent YGe3Sb3 pentagonal pyramids, faces with two equivalent YGe4Sb2 octahedra, and faces with two equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Y–Ge bond distances ranging from 2.95–3.09 Å. There are a spread of Y–Sb bond distances ranging from 3.14–3.20 Å. In the second Y site, Y is bonded to four equivalent Ge and two equivalent Sb atoms to form YGe4Sb2 octahedra that share corners with four equivalent YGe4Sb2 octahedra, corners with twelve equivalent YGe3Sb3 pentagonal pyramids, and faces with eight equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.07 Å) and two longer (3.09 Å) Y–Ge bond lengths. Both Y–Sb bond lengths are 3.11 Å. Ge is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms tomore »
- Publication Date:
- Other Number(s):
- mp-1207728
- 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; Ge-Sb-Y; Y5(GeSb)2; crystal structure
- OSTI Identifier:
- 1732105
- DOI:
- https://doi.org/10.17188/1732105
Citation Formats
Materials Data on Y5(GeSb)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1732105.
Materials Data on Y5(GeSb)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732105
2020.
"Materials Data on Y5(GeSb)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732105. https://www.osti.gov/servlets/purl/1732105. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1732105,
title = {Materials Data on Y5(GeSb)2 by Materials Project},
abstractNote = {Y5(GeSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ge and three equivalent Sb atoms to form distorted YGe3Sb3 pentagonal pyramids that share corners with three equivalent YGe4Sb2 octahedra, corners with ten equivalent YGe3Sb3 pentagonal pyramids, edges with seven equivalent YGe3Sb3 pentagonal pyramids, faces with two equivalent YGe4Sb2 octahedra, and faces with two equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Y–Ge bond distances ranging from 2.95–3.09 Å. There are a spread of Y–Sb bond distances ranging from 3.14–3.20 Å. In the second Y site, Y is bonded to four equivalent Ge and two equivalent Sb atoms to form YGe4Sb2 octahedra that share corners with four equivalent YGe4Sb2 octahedra, corners with twelve equivalent YGe3Sb3 pentagonal pyramids, and faces with eight equivalent YGe3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.07 Å) and two longer (3.09 Å) Y–Ge bond lengths. Both Y–Sb bond lengths are 3.11 Å. Ge is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing SbY7 pentagonal bipyramids.},
doi = {10.17188/1732105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}