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Title: Materials Data on Ca2Si3Ag by Materials Project

Abstract

Ca2AgSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ag and eight Si atoms to form a mixture of face and edge-sharing CaSi8Ag4 cuboctahedra. All Ca–Ag bond lengths are 3.24 Å. All Ca–Si bond lengths are 3.27 Å. In the second Ca site, Ca is bonded to two equivalent Ag and ten Si atoms to form a mixture of face and edge-sharing CaSi10Ag2 cuboctahedra. Both Ca–Ag bond lengths are 3.26 Å. There are a spread of Ca–Si bond distances ranging from 3.17–3.28 Å. Ag is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ca, one Ag, and two Si atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca, one Ag, and two equivalent Si atoms.

Publication Date:
Other Number(s):
mp-29570
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; Ca2Si3Ag; Ag-Ca-Si
OSTI Identifier:
1204024
DOI:
https://doi.org/10.17188/1204024

Citation Formats

The Materials Project. Materials Data on Ca2Si3Ag by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204024.
The Materials Project. Materials Data on Ca2Si3Ag by Materials Project. United States. doi:https://doi.org/10.17188/1204024
The Materials Project. 2020. "Materials Data on Ca2Si3Ag by Materials Project". United States. doi:https://doi.org/10.17188/1204024. https://www.osti.gov/servlets/purl/1204024. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204024,
title = {Materials Data on Ca2Si3Ag by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2AgSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ag and eight Si atoms to form a mixture of face and edge-sharing CaSi8Ag4 cuboctahedra. All Ca–Ag bond lengths are 3.24 Å. All Ca–Si bond lengths are 3.27 Å. In the second Ca site, Ca is bonded to two equivalent Ag and ten Si atoms to form a mixture of face and edge-sharing CaSi10Ag2 cuboctahedra. Both Ca–Ag bond lengths are 3.26 Å. There are a spread of Ca–Si bond distances ranging from 3.17–3.28 Å. Ag is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ca, one Ag, and two Si atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca, one Ag, and two equivalent Si atoms.},
doi = {10.17188/1204024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}