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Title: Materials Data on Ca3Ga8 by Materials Project

Abstract

Ca3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ga atoms to form a mixture of face and edge-sharing CaGa12 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.31 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 10-coordinate geometry to fourteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.28–3.48 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are four shorter (2.65 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometrymore » to four equivalent Ca and five Ga atoms.« less

Publication Date:
Other Number(s):
mp-12611
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; Ca3Ga8; Ca-Ga
OSTI Identifier:
1189081
DOI:
https://doi.org/10.17188/1189081

Citation Formats

The Materials Project. Materials Data on Ca3Ga8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189081.
The Materials Project. Materials Data on Ca3Ga8 by Materials Project. United States. doi:https://doi.org/10.17188/1189081
The Materials Project. 2020. "Materials Data on Ca3Ga8 by Materials Project". United States. doi:https://doi.org/10.17188/1189081. https://www.osti.gov/servlets/purl/1189081. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1189081,
title = {Materials Data on Ca3Ga8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ga atoms to form a mixture of face and edge-sharing CaGa12 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.31 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 10-coordinate geometry to fourteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.28–3.48 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are four shorter (2.65 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms.},
doi = {10.17188/1189081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}