U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on InTeI7 by Materials Project
Abstract
InTeI7 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two InTeI7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of In–I bond distances ranging from 2.76–2.80 Å. In the second In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent TeI6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of In–I bond distances ranging from 2.76–2.81 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share corners with three InI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.75–3.66 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one InI4 tetrahedra and an edgeedge with one InI4 tetrahedra. Theremore »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1283490
- Report Number(s):
- mp-680058
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; InTeI7; I-In-Te
Citation Formats
The Materials Project. Materials Data on InTeI7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283490.
The Materials Project. Materials Data on InTeI7 by Materials Project. United States. https://doi.org/10.17188/1283490
The Materials Project. 2020.
"Materials Data on InTeI7 by Materials Project". United States. https://doi.org/10.17188/1283490. https://www.osti.gov/servlets/purl/1283490.
@article{osti_1283490,
title = {Materials Data on InTeI7 by Materials Project},
author = {The Materials Project},
abstractNote = {InTeI7 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two InTeI7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of In–I bond distances ranging from 2.76–2.80 Å. In the second In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent TeI6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of In–I bond distances ranging from 2.76–2.81 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share corners with three InI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.75–3.66 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one InI4 tetrahedra and an edgeedge with one InI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.60 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one In3+ and one Te4+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the eleventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Te4+ atom. In the twelfth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Te4+ atom. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.},
doi = {10.17188/1283490},
url = {https://www.osti.gov/biblio/1283490},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}