Materials Data on Te7As5I by Materials Project
Abstract
As5Te7I is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one As5Te7I sheet oriented in the (0, 0, 1) direction. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to two equivalent Te+1.14- and one I1- atom. Both As–Te bond lengths are 2.73 Å. The As–I bond length is 2.72 Å. In the second As+1.80+ site, As+1.80+ is bonded to four Te+1.14- and two equivalent I1- atoms to form distorted edge-sharing AsTe4I2 octahedra. There are a spread of As–Te bond distances ranging from 2.69–3.38 Å. Both As–I bond lengths are 3.36 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.79–2.99 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.74–3.12 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 5-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.67 Å) and two longer (2.73 Å) As–Te bond lengths. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541032
- 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; Te7As5I; As-I-Te
- OSTI Identifier:
- 1264921
- DOI:
- https://doi.org/10.17188/1264921
Citation Formats
The Materials Project. Materials Data on Te7As5I by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264921.
The Materials Project. Materials Data on Te7As5I by Materials Project. United States. doi:https://doi.org/10.17188/1264921
The Materials Project. 2020.
"Materials Data on Te7As5I by Materials Project". United States. doi:https://doi.org/10.17188/1264921. https://www.osti.gov/servlets/purl/1264921. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1264921,
title = {Materials Data on Te7As5I by Materials Project},
author = {The Materials Project},
abstractNote = {As5Te7I is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one As5Te7I sheet oriented in the (0, 0, 1) direction. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a 3-coordinate geometry to two equivalent Te+1.14- and one I1- atom. Both As–Te bond lengths are 2.73 Å. The As–I bond length is 2.72 Å. In the second As+1.80+ site, As+1.80+ is bonded to four Te+1.14- and two equivalent I1- atoms to form distorted edge-sharing AsTe4I2 octahedra. There are a spread of As–Te bond distances ranging from 2.69–3.38 Å. Both As–I bond lengths are 3.36 Å. In the third As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.79–2.99 Å. In the fourth As+1.80+ site, As+1.80+ is bonded to six Te+1.14- atoms to form edge-sharing AsTe6 octahedra. There are a spread of As–Te bond distances ranging from 2.74–3.12 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a 5-coordinate geometry to three Te+1.14- atoms. There are one shorter (2.67 Å) and two longer (2.73 Å) As–Te bond lengths. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three As+1.80+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to three As+1.80+ and one I1- atom. The Te–I bond length is 3.86 Å. I1- is bonded in a distorted single-bond geometry to three As+1.80+ and one Te+1.14- atom.},
doi = {10.17188/1264921},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}