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Title: Materials Data on Ge3Te3Ir2 by Materials Project

Abstract

Ir2Ge3Te3 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ge and two equivalent Te atoms to form IrGe4Te2 octahedra that share corners with six IrGe4Te2 octahedra, corners with four equivalent GeGe2Ir2 tetrahedra, and corners with four equivalent TeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.50 Å) and two longer (2.64 Å) Ir–Ge bond lengths. Both Ir–Te bond lengths are 2.54 Å. In the second Ir site, Ir is bonded to two equivalent Ge and four Te atoms to form IrGe2Te4 octahedra that share corners with six IrGe4Te2 octahedra and corners with eight GeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. Both Ir–Ge bond lengths are 2.65 Å. There are two shorter (2.55 Å) and two longer (2.65 Å) Ir–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two Ir and two equivalent Ge atoms to form distorted GeGe2Ir2 tetrahedra that share corners with four IrGe4Te2 octahedra, corners with two equivalent TeGe2Ir2 tetrahedra, corners with four GeGe2Ir2 tetrahedra, and anmore » edgeedge with one GeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.57 Å) and one longer (2.74 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to two equivalent Ir and two equivalent Te atoms to form distorted GeTe2Ir2 tetrahedra that share corners with four equivalent IrGe2Te4 octahedra, corners with six GeGe2Ir2 tetrahedra, and an edgeedge with one GeTe2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.82 Å) and one longer (2.89 Å) Ge–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Ir and two equivalent Ge atoms to form TeGe2Ir2 tetrahedra that share corners with four equivalent IrGe4Te2 octahedra, corners with two equivalent TeGe2Ir2 tetrahedra, corners with four equivalent GeGe2Ir2 tetrahedra, and an edgeedge with one TeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°. In the second Te site, Te is bonded in a 2-coordinate geometry to two Ir and two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.13 Å) Te–Te bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1224516
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; Ge3Te3Ir2; Ge-Ir-Te
OSTI Identifier:
1705893
DOI:
https://doi.org/10.17188/1705893

Citation Formats

The Materials Project. Materials Data on Ge3Te3Ir2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705893.
The Materials Project. Materials Data on Ge3Te3Ir2 by Materials Project. United States. doi:https://doi.org/10.17188/1705893
The Materials Project. 2020. "Materials Data on Ge3Te3Ir2 by Materials Project". United States. doi:https://doi.org/10.17188/1705893. https://www.osti.gov/servlets/purl/1705893. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705893,
title = {Materials Data on Ge3Te3Ir2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ir2Ge3Te3 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ge and two equivalent Te atoms to form IrGe4Te2 octahedra that share corners with six IrGe4Te2 octahedra, corners with four equivalent GeGe2Ir2 tetrahedra, and corners with four equivalent TeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.50 Å) and two longer (2.64 Å) Ir–Ge bond lengths. Both Ir–Te bond lengths are 2.54 Å. In the second Ir site, Ir is bonded to two equivalent Ge and four Te atoms to form IrGe2Te4 octahedra that share corners with six IrGe4Te2 octahedra and corners with eight GeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. Both Ir–Ge bond lengths are 2.65 Å. There are two shorter (2.55 Å) and two longer (2.65 Å) Ir–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two Ir and two equivalent Ge atoms to form distorted GeGe2Ir2 tetrahedra that share corners with four IrGe4Te2 octahedra, corners with two equivalent TeGe2Ir2 tetrahedra, corners with four GeGe2Ir2 tetrahedra, and an edgeedge with one GeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.57 Å) and one longer (2.74 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to two equivalent Ir and two equivalent Te atoms to form distorted GeTe2Ir2 tetrahedra that share corners with four equivalent IrGe2Te4 octahedra, corners with six GeGe2Ir2 tetrahedra, and an edgeedge with one GeTe2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.82 Å) and one longer (2.89 Å) Ge–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Ir and two equivalent Ge atoms to form TeGe2Ir2 tetrahedra that share corners with four equivalent IrGe4Te2 octahedra, corners with two equivalent TeGe2Ir2 tetrahedra, corners with four equivalent GeGe2Ir2 tetrahedra, and an edgeedge with one TeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°. In the second Te site, Te is bonded in a 2-coordinate geometry to two Ir and two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.13 Å) Te–Te bond lengths.},
doi = {10.17188/1705893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}