Materials Data on K2ZrTe3 by Materials Project
Abstract
K2ZrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–4.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.92 Å. Zr4+ is bonded to six Te2- atoms to form face-sharing ZrTe6 octahedra. There are a spread of Zr–Te bond distances ranging from 2.85–3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing TeK4Zr2 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Zr4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-29602
- 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; K2ZrTe3; K-Te-Zr
- OSTI Identifier:
- 1204050
- DOI:
- https://doi.org/10.17188/1204050
Citation Formats
The Materials Project. Materials Data on K2ZrTe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204050.
The Materials Project. Materials Data on K2ZrTe3 by Materials Project. United States. doi:https://doi.org/10.17188/1204050
The Materials Project. 2020.
"Materials Data on K2ZrTe3 by Materials Project". United States. doi:https://doi.org/10.17188/1204050. https://www.osti.gov/servlets/purl/1204050. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1204050,
title = {Materials Data on K2ZrTe3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2ZrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–4.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.92 Å. Zr4+ is bonded to six Te2- atoms to form face-sharing ZrTe6 octahedra. There are a spread of Zr–Te bond distances ranging from 2.85–3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing TeK4Zr2 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1204050},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}