U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2YInTe5 by Materials Project
Abstract
Ba2YInTe5 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 Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–4.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with two equivalent YTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Y–Te bond distances ranging from 2.99–3.24 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent YTe6 octahedra. There are one shorter (2.78 Å) and three longer (2.90 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Y3+ atom to form TeBa4Y square pyramids that share corners with two equivalent TeBa3Y2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1106096
- 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; Ba2YInTe5; Ba-In-Te-Y
- OSTI Identifier:
- 1718642
- DOI:
- https://doi.org/10.17188/1718642
Citation Formats
The Materials Project. Materials Data on Ba2YInTe5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718642.
The Materials Project. Materials Data on Ba2YInTe5 by Materials Project. United States. doi:https://doi.org/10.17188/1718642
The Materials Project. 2020.
"Materials Data on Ba2YInTe5 by Materials Project". United States. doi:https://doi.org/10.17188/1718642. https://www.osti.gov/servlets/purl/1718642. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1718642,
title = {Materials Data on Ba2YInTe5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YInTe5 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 Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–4.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with two equivalent YTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Y–Te bond distances ranging from 2.99–3.24 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent YTe6 octahedra. There are one shorter (2.78 Å) and three longer (2.90 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Y3+ atom to form TeBa4Y square pyramids that share corners with two equivalent TeBa3Y2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with three equivalent TeBa3Y2In octahedra, edges with four TeBa4Y square pyramids, and edges with three equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted TeBa3Y2 trigonal bipyramids that share corners with two equivalent TeBa3Y2In octahedra, corners with six TeBa4Y square pyramids, edges with three equivalent TeBa3Y2In octahedra, edges with four TeBa4Y square pyramids, and edges with two equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Y3+, and one In3+ atom to form distorted TeBa3Y2In octahedra that share corners with six TeBa4Y square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with two equivalent TeBa3Y2In octahedra, edges with three equivalent TeBa4Y square pyramids, edges with three equivalent TeBa3Y2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Y2In octahedra, corners with four equivalent TeBa4Y square pyramids, corners with four equivalent TeBa3Y2 trigonal bipyramids, edges with four TeBa4Y square pyramids, an edgeedge with one TeBa3Y2 trigonal bipyramid, and a faceface with one TeBa3Y2In octahedra. The corner-sharing octahedra tilt angles range from 42–62°. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Ba2+, one Y3+, and two equivalent In3+ atoms.},
doi = {10.17188/1718642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}