Materials Data on In5Se5Cl by Materials Project
Abstract
In5Se5Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.73 Å) In–Se bond lengths. In the second In+2.20+ site, In+2.20+ is bonded in a 2-coordinate geometry to five Se2- and three equivalent Cl1- atoms. There are a spread of In–Se bond distances ranging from 3.39–3.54 Å. There are two shorter (3.18 Å) and one longer (3.36 Å) In–Cl bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.67 Å) and two longer (2.72 Å) In–Se bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded to four Se2- and two equivalent Cl1- atoms to form edge-sharing InSe4Cl2 octahedra. There are a spread of In–Se bond distances ranging from 2.67–2.73 Å. Both In–Cl bond lengths are 2.98 Å. In the fifth In+2.20+ site, In+2.20+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.85 Å. There are five inequivalent Se2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-568603
- 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; In5Se5Cl; Cl-In-Se
- OSTI Identifier:
- 1274540
- DOI:
- https://doi.org/10.17188/1274540
Citation Formats
The Materials Project. Materials Data on In5Se5Cl by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274540.
The Materials Project. Materials Data on In5Se5Cl by Materials Project. United States. doi:https://doi.org/10.17188/1274540
The Materials Project. 2020.
"Materials Data on In5Se5Cl by Materials Project". United States. doi:https://doi.org/10.17188/1274540. https://www.osti.gov/servlets/purl/1274540. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1274540,
title = {Materials Data on In5Se5Cl by Materials Project},
author = {The Materials Project},
abstractNote = {In5Se5Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.73 Å) In–Se bond lengths. In the second In+2.20+ site, In+2.20+ is bonded in a 2-coordinate geometry to five Se2- and three equivalent Cl1- atoms. There are a spread of In–Se bond distances ranging from 3.39–3.54 Å. There are two shorter (3.18 Å) and one longer (3.36 Å) In–Cl bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.67 Å) and two longer (2.72 Å) In–Se bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded to four Se2- and two equivalent Cl1- atoms to form edge-sharing InSe4Cl2 octahedra. There are a spread of In–Se bond distances ranging from 2.67–2.73 Å. Both In–Cl bond lengths are 2.98 Å. In the fifth In+2.20+ site, In+2.20+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.85 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.20+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four In+2.20+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Cl1- is bonded in a 4-coordinate geometry to five In+2.20+ atoms.},
doi = {10.17188/1274540},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}