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Title: Materials Data on Ca3Si2O7 by Materials Project

Abstract

Ca3Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.64 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–3.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share amore » cornercorner with one CaO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Si2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-3932
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; Ca3Si2O7; Ca-O-Si
OSTI Identifier:
1207644
DOI:
https://doi.org/10.17188/1207644

Citation Formats

The Materials Project. Materials Data on Ca3Si2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207644.
The Materials Project. Materials Data on Ca3Si2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1207644
The Materials Project. 2020. "Materials Data on Ca3Si2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1207644. https://www.osti.gov/servlets/purl/1207644. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207644,
title = {Materials Data on Ca3Si2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.64 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–3.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Si2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OCa3Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.},
doi = {10.17188/1207644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}