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Title: Materials Data on Sn3Te3Ir2 by Materials Project

Abstract

Ir2Sn3Te3 is Hausmannite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three Sn and three Te atoms to form IrSn3Te3 octahedra that share corners with six IrSn3Te3 octahedra and corners with six TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are two shorter (2.62 Å) and one longer (2.64 Å) Ir–Sn bond lengths. There are one shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir site, Ir is bonded to three equivalent Sn and three equivalent Te atoms to form IrSn3Te3 octahedra that share corners with six equivalent IrSn3Te3 octahedra and corners with six equivalent TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. All Ir–Sn bond lengths are 2.64 Å. All Ir–Te bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinatemore » geometry to two Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. In the second Te site, Te is bonded to two Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four equivalent IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5142
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; Sn3Te3Ir2; Ir-Sn-Te
OSTI Identifier:
1263102
DOI:
10.17188/1263102

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sn3Te3Ir2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263102.
Persson, Kristin, & Project, Materials. Materials Data on Sn3Te3Ir2 by Materials Project. United States. doi:10.17188/1263102.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sn3Te3Ir2 by Materials Project". United States. doi:10.17188/1263102. https://www.osti.gov/servlets/purl/1263102. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1263102,
title = {Materials Data on Sn3Te3Ir2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ir2Sn3Te3 is Hausmannite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three Sn and three Te atoms to form IrSn3Te3 octahedra that share corners with six IrSn3Te3 octahedra and corners with six TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are two shorter (2.62 Å) and one longer (2.64 Å) Ir–Sn bond lengths. There are one shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir site, Ir is bonded to three equivalent Sn and three equivalent Te atoms to form IrSn3Te3 octahedra that share corners with six equivalent IrSn3Te3 octahedra and corners with six equivalent TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. All Ir–Sn bond lengths are 2.64 Å. All Ir–Te bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. In the second Te site, Te is bonded to two Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four equivalent IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°.},
doi = {10.17188/1263102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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