U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2YbInSe5 by Materials Project
Abstract
Ba2YbInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.63 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share edges with two equivalent YbSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Yb–Se bond distances ranging from 2.89–3.05 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent YbSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Yb3+ atom to form SeBa4Yb square pyramids that share corners with two equivalent SeBa3Yb2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Yb2 trigonal bipyramids, edges withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1188896
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba2YbInSe5; Ba-In-Se-Yb
- OSTI Identifier:
- 1681375
- DOI:
- https://doi.org/10.17188/1681375
Citation Formats
The Materials Project. Materials Data on Ba2YbInSe5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681375.
The Materials Project. Materials Data on Ba2YbInSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1681375
The Materials Project. 2020.
"Materials Data on Ba2YbInSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1681375. https://www.osti.gov/servlets/purl/1681375. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1681375,
title = {Materials Data on Ba2YbInSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YbInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.63 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share edges with two equivalent YbSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Yb–Se bond distances ranging from 2.89–3.05 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent YbSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Yb3+ atom to form SeBa4Yb square pyramids that share corners with two equivalent SeBa3Yb2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Yb2 trigonal bipyramids, edges with three equivalent SeBa3Yb2In octahedra, edges with four SeBa4Yb square pyramids, and edges with three equivalent SeBa3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 29°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Yb3+ atoms to form distorted SeBa3Yb2 trigonal bipyramids that share corners with two equivalent SeBa3Yb2In octahedra, corners with six SeBa4Yb square pyramids, edges with three equivalent SeBa3Yb2In octahedra, edges with four SeBa4Yb square pyramids, and edges with two equivalent SeBa3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Yb3+, and one In3+ atom to form distorted SeBa3Yb2In octahedra that share corners with six SeBa4Yb square pyramids, corners with two equivalent SeBa3Yb2 trigonal bipyramids, edges with two equivalent SeBa3Yb2In octahedra, edges with three equivalent SeBa4Yb square pyramids, edges with three equivalent SeBa3Yb2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Yb2In octahedra, corners with four equivalent SeBa4Yb square pyramids, corners with four equivalent SeBa3Yb2 trigonal bipyramids, edges with four SeBa4Yb square pyramids, an edgeedge with one SeBa3Yb2 trigonal bipyramid, and a faceface with one SeBa3Yb2In octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ba2+, one Yb3+, and two equivalent In3+ atoms.},
doi = {10.17188/1681375},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}