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Title: Materials Data on Zr4Co4Ge7 by Materials Project

Abstract

Zr4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.76–2.93 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, an edgeedge with one ZrGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Zr–Ge bond distances ranging from 2.77–2.93 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four equivalent Co atoms. In the secondmore » Ge site, Ge is bonded in a 12-coordinate geometry to four Zr and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Zr, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Zr and two equivalent Ge atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ge–Ge bond lengths.« less

Publication Date:
Other Number(s):
mp-22233
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; Zr4Co4Ge7; Co-Ge-Zr
OSTI Identifier:
1197449
DOI:
10.17188/1197449

Citation Formats

The Materials Project. Materials Data on Zr4Co4Ge7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197449.
The Materials Project. Materials Data on Zr4Co4Ge7 by Materials Project. United States. doi:10.17188/1197449.
The Materials Project. 2020. "Materials Data on Zr4Co4Ge7 by Materials Project". United States. doi:10.17188/1197449. https://www.osti.gov/servlets/purl/1197449. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1197449,
title = {Materials Data on Zr4Co4Ge7 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.76–2.93 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, an edgeedge with one ZrGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Zr–Ge bond distances ranging from 2.77–2.93 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four Zr and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Zr, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Zr and two equivalent Ge atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ge–Ge bond lengths.},
doi = {10.17188/1197449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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