Materials Data on BaTe3H15(CN)3 by Materials Project
Abstract
BaH15Te3(CN)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaH15Te3(CN)3 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 3-coordinate geometry to three N3- and five Te2- atoms. There are a spread of Ba–N bond distances ranging from 2.88–2.95 Å. There are a spread of Ba–Te bond distances ranging from 3.61–3.81 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197650
- 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; BaTe3H15(CN)3; Ba-C-H-N-Te
- OSTI Identifier:
- 1672473
- DOI:
- https://doi.org/10.17188/1672473
Citation Formats
The Materials Project. Materials Data on BaTe3H15(CN)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672473.
The Materials Project. Materials Data on BaTe3H15(CN)3 by Materials Project. United States. doi:https://doi.org/10.17188/1672473
The Materials Project. 2020.
"Materials Data on BaTe3H15(CN)3 by Materials Project". United States. doi:https://doi.org/10.17188/1672473. https://www.osti.gov/servlets/purl/1672473. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672473,
title = {Materials Data on BaTe3H15(CN)3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaH15Te3(CN)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaH15Te3(CN)3 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 3-coordinate geometry to three N3- and five Te2- atoms. There are a spread of Ba–N bond distances ranging from 2.88–2.95 Å. There are a spread of Ba–Te bond distances ranging from 3.61–3.81 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one C+0.67-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Te2- atoms. There are one shorter (2.85 Å) and one longer (3.22 Å) Te–Te bond lengths. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Te2- atoms. The Te–Te bond length is 2.94 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Te2- atoms.},
doi = {10.17188/1672473},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}