Materials Data on Ti2(InBr3)3 by Materials Project
Abstract
Ti2(InBr3)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Ti2(InBr3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.64 Å. In the second Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.53–2.63 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.21 Å) and two longer (3.23 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.40 Å) and two longer (3.41 Å) In–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1101135
- 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; Ti2(InBr3)3; Br-In-Ti
- OSTI Identifier:
- 1704328
- DOI:
- https://doi.org/10.17188/1704328
Citation Formats
The Materials Project. Materials Data on Ti2(InBr3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1704328.
The Materials Project. Materials Data on Ti2(InBr3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1704328
The Materials Project. 2020.
"Materials Data on Ti2(InBr3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1704328. https://www.osti.gov/servlets/purl/1704328. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1704328,
title = {Materials Data on Ti2(InBr3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2(InBr3)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Ti2(InBr3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.64 Å. In the second Ti3+ site, Ti3+ is bonded to six Br1- atoms to form face-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.53–2.63 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.21 Å) and two longer (3.23 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) In–Br bond lengths. In the third In1+ site, In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.40 Å) and two longer (3.41 Å) In–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ti3+ and one In1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ti3+ and two In1+ atoms.},
doi = {10.17188/1704328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}