U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on In2AgSe3Cl by Materials Project
Abstract
AgIn2Se3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one Cl1- atom to form AgSe3Cl trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. All Ag–Se bond lengths are 2.61 Å. The Ag–Cl bond length is 2.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six equivalent InSe4Cl2 octahedra. All In–Se bond lengths are 2.78 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form InSe4Cl2 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.74 Å. Both In–Cl bond lengths are 2.87 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1223776
- 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; In2AgSe3Cl; Ag-Cl-In-Se
- OSTI Identifier:
- 1704928
- DOI:
- https://doi.org/10.17188/1704928
Citation Formats
The Materials Project. Materials Data on In2AgSe3Cl by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1704928.
The Materials Project. Materials Data on In2AgSe3Cl by Materials Project. United States. doi:https://doi.org/10.17188/1704928
The Materials Project. 2020.
"Materials Data on In2AgSe3Cl by Materials Project". United States. doi:https://doi.org/10.17188/1704928. https://www.osti.gov/servlets/purl/1704928. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1704928,
title = {Materials Data on In2AgSe3Cl by Materials Project},
author = {The Materials Project},
abstractNote = {AgIn2Se3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one Cl1- atom to form AgSe3Cl trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. All Ag–Se bond lengths are 2.61 Å. The Ag–Cl bond length is 2.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six equivalent InSe4Cl2 octahedra. All In–Se bond lengths are 2.78 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form InSe4Cl2 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.74 Å. Both In–Cl bond lengths are 2.87 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.},
doi = {10.17188/1704928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}