U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Y3Si3O13 by Materials Project
Abstract
Ca2Y3Si3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.93 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with six YO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.31–2.54 Å. In the second Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with six YO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.30–2.52 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that sharemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182042
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca2Y3Si3O13; Ca-O-Si-Y
- OSTI Identifier:
- 1752768
- DOI:
- https://doi.org/10.17188/1752768
Citation Formats
The Materials Project. Materials Data on Ca2Y3Si3O13 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1752768.
The Materials Project. Materials Data on Ca2Y3Si3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1752768
The Materials Project. 2019.
"Materials Data on Ca2Y3Si3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1752768. https://www.osti.gov/servlets/purl/1752768. Pub date:Thu Sep 05 00:00:00 EDT 2019
@article{osti_1752768,
title = {Materials Data on Ca2Y3Si3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Y3Si3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.93 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with six YO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.31–2.54 Å. In the second Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with six YO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.30–2.52 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with six YO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.30–2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four YO7 pentagonal bipyramids and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four YO7 pentagonal bipyramids and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four YO7 pentagonal bipyramids and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded to two Ca, one Y, and one Si atom to form distorted edge-sharing OCa2YSi tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to two Ca, one Y, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Y, and one Si atom. In the fourth O site, O is bonded to two Ca, one Y, and one Si atom to form distorted edge-sharing OCa2YSi tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Y, and one Si atom. In the sixth O site, O is bonded to two Ca, one Y, and one Si atom to form distorted edge-sharing OCa2YSi tetrahedra. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca, two Y, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca, two Y, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Ca, two Y, and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, two Y, and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Ca, two Y, and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ca, two Y, and one Si atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Y atoms.},
doi = {10.17188/1752768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}
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