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Title: Materials Data on In12Se19N2 by Materials Project

Abstract

In12Se19N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In12Se19 framework. In the In12Se19 framework, there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.57–2.71 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spreadmore » of In–Se bond distances ranging from 2.61–3.48 Å. In the fifth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.58 Å. In the sixth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.52 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to six In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the tenth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms.« less

Publication Date:
Other Number(s):
mp-1226983
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; In12Se19N2; In-N-Se
OSTI Identifier:
1752728
DOI:
https://doi.org/10.17188/1752728

Citation Formats

The Materials Project. Materials Data on In12Se19N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752728.
The Materials Project. Materials Data on In12Se19N2 by Materials Project. United States. doi:https://doi.org/10.17188/1752728
The Materials Project. 2020. "Materials Data on In12Se19N2 by Materials Project". United States. doi:https://doi.org/10.17188/1752728. https://www.osti.gov/servlets/purl/1752728. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1752728,
title = {Materials Data on In12Se19N2 by Materials Project},
author = {The Materials Project},
abstractNote = {In12Se19N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In12Se19 framework. In the In12Se19 framework, there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.57–2.71 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.48 Å. In the fifth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.58 Å. In the sixth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.52 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to six In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the tenth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms.},
doi = {10.17188/1752728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}