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Title: Materials Data on ZnB3Ir4 by Materials Project

Abstract

Ir4ZnB3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.80 Å. All Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded to six B atoms to form a mixture of distorted face, edge, and corner-sharing IrB6 pentagonal pyramids. All Ir–B bond lengths are 2.24 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.16 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.81 Å. All Ir–B bond lengths are 2.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight equivalent Ir and four equivalent Zn atoms to form distorted ZnZn4Ir8 cuboctahedra that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight equivalent BIr6 pentagonal pyramids, edges with eight equivalent BIr6 pentagonal pyramids,more » faces with eight equivalent ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. There are two shorter (2.81 Å) and two longer (2.85 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight equivalent Ir atoms. There are three inequivalent B sites. In the first B site, B is bonded to six Ir atoms to form distorted BIr6 pentagonal pyramids that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight BIr6 pentagonal pyramids, edges with four equivalent ZnZn4Ir8 cuboctahedra, edges with two equivalent BIr6 pentagonal pyramids, a faceface with one ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. In the second B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids. In the third B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.« less

Publication Date:
Other Number(s):
mp-579677
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; ZnB3Ir4; B-Ir-Zn
OSTI Identifier:
1276725
DOI:
https://doi.org/10.17188/1276725

Citation Formats

The Materials Project. Materials Data on ZnB3Ir4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276725.
The Materials Project. Materials Data on ZnB3Ir4 by Materials Project. United States. doi:https://doi.org/10.17188/1276725
The Materials Project. 2020. "Materials Data on ZnB3Ir4 by Materials Project". United States. doi:https://doi.org/10.17188/1276725. https://www.osti.gov/servlets/purl/1276725. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276725,
title = {Materials Data on ZnB3Ir4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ir4ZnB3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.80 Å. All Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded to six B atoms to form a mixture of distorted face, edge, and corner-sharing IrB6 pentagonal pyramids. All Ir–B bond lengths are 2.24 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.16 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.81 Å. All Ir–B bond lengths are 2.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight equivalent Ir and four equivalent Zn atoms to form distorted ZnZn4Ir8 cuboctahedra that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight equivalent BIr6 pentagonal pyramids, edges with eight equivalent BIr6 pentagonal pyramids, faces with eight equivalent ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. There are two shorter (2.81 Å) and two longer (2.85 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight equivalent Ir atoms. There are three inequivalent B sites. In the first B site, B is bonded to six Ir atoms to form distorted BIr6 pentagonal pyramids that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight BIr6 pentagonal pyramids, edges with four equivalent ZnZn4Ir8 cuboctahedra, edges with two equivalent BIr6 pentagonal pyramids, a faceface with one ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. In the second B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids. In the third B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.},
doi = {10.17188/1276725},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}