skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca10(Al2Ge3)3 by Materials Project

Abstract

Ca10(Al2Ge3)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.02–3.41 Å. In the second Ca site, Ca is bonded in a distorted see-saw-like geometry to two equivalent Al and six Ge atoms. Both Ca–Al bond lengths are 3.50 Å. There are a spread of Ca–Ge bond distances ranging from 3.05–3.56 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Al and five Ge atoms. Both Ca–Al bond lengths are 3.14 Å. There are a spread of Ca–Ge bond distances ranging from 2.91–3.33 Å. In the fourth Ca site, Ca is bonded to six equivalent Al and six equivalent Ge atoms to form distorted CaAl6Ge6 cuboctahedra that share edges with six equivalent AlCaGe4 tetrahedra. All Ca–Al bond lengths are 3.54 Å. All Ca–Ge bond lengths are 3.31 Å. In the fifth Ca site, Ca is bonded in a distorted cuboctahedral geometry to six equivalent Al and six equivalent Ge atoms. All Ca–Al bond lengths are 3.49 Å. All Ca–Gemore » bond lengths are 3.33 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Ca and four Ge atoms to form distorted AlCaGe4 tetrahedra that share corners with three equivalent AlCaGe4 tetrahedra, an edgeedge with one CaAl6Ge6 cuboctahedra, and edges with three equivalent AlCaGe4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.54–2.66 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to five Ca, two equivalent Al, and three Ge atoms. Both Al–Al bond lengths are 3.00 Å. There are two shorter (2.53 Å) and one longer (2.84 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ca and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Al atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ca and two equivalent Al atoms.« less

Publication Date:
Other Number(s):
mp-570487
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; Ca10(Al2Ge3)3; Al-Ca-Ge
OSTI Identifier:
1275734
DOI:
10.17188/1275734

Citation Formats

The Materials Project. Materials Data on Ca10(Al2Ge3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275734.
The Materials Project. Materials Data on Ca10(Al2Ge3)3 by Materials Project. United States. doi:10.17188/1275734.
The Materials Project. 2020. "Materials Data on Ca10(Al2Ge3)3 by Materials Project". United States. doi:10.17188/1275734. https://www.osti.gov/servlets/purl/1275734. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1275734,
title = {Materials Data on Ca10(Al2Ge3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca10(Al2Ge3)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.02–3.41 Å. In the second Ca site, Ca is bonded in a distorted see-saw-like geometry to two equivalent Al and six Ge atoms. Both Ca–Al bond lengths are 3.50 Å. There are a spread of Ca–Ge bond distances ranging from 3.05–3.56 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Al and five Ge atoms. Both Ca–Al bond lengths are 3.14 Å. There are a spread of Ca–Ge bond distances ranging from 2.91–3.33 Å. In the fourth Ca site, Ca is bonded to six equivalent Al and six equivalent Ge atoms to form distorted CaAl6Ge6 cuboctahedra that share edges with six equivalent AlCaGe4 tetrahedra. All Ca–Al bond lengths are 3.54 Å. All Ca–Ge bond lengths are 3.31 Å. In the fifth Ca site, Ca is bonded in a distorted cuboctahedral geometry to six equivalent Al and six equivalent Ge atoms. All Ca–Al bond lengths are 3.49 Å. All Ca–Ge bond lengths are 3.33 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Ca and four Ge atoms to form distorted AlCaGe4 tetrahedra that share corners with three equivalent AlCaGe4 tetrahedra, an edgeedge with one CaAl6Ge6 cuboctahedra, and edges with three equivalent AlCaGe4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.54–2.66 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to five Ca, two equivalent Al, and three Ge atoms. Both Al–Al bond lengths are 3.00 Å. There are two shorter (2.53 Å) and one longer (2.84 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ca and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Al atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ca and two equivalent Al atoms.},
doi = {10.17188/1275734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: