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Title: Materials Data on In2(PSe3)3 by Materials Project

Abstract

In2(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2(PSe3)3 sheet oriented in the (1, 0, 1) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.95 Å. In the second In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.99 Å. In the third In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fourth In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. Theremore » are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.25 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.25 Å) P–Se bond lengths. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-686581
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; In2(PSe3)3; In-P-Se
OSTI Identifier:
1284354
DOI:
10.17188/1284354

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on In2(PSe3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284354.
Persson, Kristin, & Project, Materials. Materials Data on In2(PSe3)3 by Materials Project. United States. doi:10.17188/1284354.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on In2(PSe3)3 by Materials Project". United States. doi:10.17188/1284354. https://www.osti.gov/servlets/purl/1284354. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284354,
title = {Materials Data on In2(PSe3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {In2(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2(PSe3)3 sheet oriented in the (1, 0, 1) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.95 Å. In the second In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.99 Å. In the third In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fourth In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.25 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.25 Å) P–Se bond lengths. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom.},
doi = {10.17188/1284354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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