U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K9InSe7 by Materials Project
Abstract
K9InSe7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded to four Se+1.71- atoms to form KSe4 tetrahedra that share a cornercorner with one KSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and an edgeedge with one KSe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.22–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.92 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.81 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to fivemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-568644
- 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; K9InSe7; In-K-Se
- OSTI Identifier:
- 1274624
- DOI:
- https://doi.org/10.17188/1274624
Citation Formats
The Materials Project. Materials Data on K9InSe7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274624.
The Materials Project. Materials Data on K9InSe7 by Materials Project. United States. doi:https://doi.org/10.17188/1274624
The Materials Project. 2020.
"Materials Data on K9InSe7 by Materials Project". United States. doi:https://doi.org/10.17188/1274624. https://www.osti.gov/servlets/purl/1274624. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274624,
title = {Materials Data on K9InSe7 by Materials Project},
author = {The Materials Project},
abstractNote = {K9InSe7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded to four Se+1.71- atoms to form KSe4 tetrahedra that share a cornercorner with one KSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and an edgeedge with one KSe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.22–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.92 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.25–3.81 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.49 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.71- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.68 Å. In the ninth K1+ site, K1+ is bonded to six Se+1.71- atoms to form KSe6 octahedra that share corners with two equivalent KSe6 octahedra, a cornercorner with one KSe4 tetrahedra, and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of K–Se bond distances ranging from 3.33–3.55 Å. In3+ is bonded to four Se+1.71- atoms to form InSe4 tetrahedra that share corners with two equivalent KSe6 octahedra and corners with three equivalent KSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the third Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 8-coordinate geometry to seven K1+ and one Se+1.71- atom.},
doi = {10.17188/1274624},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}