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Title: Materials Data on Ca3SiO5 by Materials Project

Abstract

Ca3SiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, a faceface with one CaO6 octahedra, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.98 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with twomore » equivalent CaO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.45 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.56 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to six Ca2+ atoms to form a mixture of distorted face and corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. In the sixth O2- site, O2- is bonded to six Ca2+ atoms to form a mixture of face and corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded to six Ca2+ atoms to form face-sharing OCa6 octahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1183642
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; Ca3SiO5; Ca-O-Si
OSTI Identifier:
1719372
DOI:
https://doi.org/10.17188/1719372

Citation Formats

The Materials Project. Materials Data on Ca3SiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719372.
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The Materials Project. Materials Data on Ca3SiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1719372
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The Materials Project. 2020. "Materials Data on Ca3SiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1719372. https://www.osti.gov/servlets/purl/1719372. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1719372,
title = {Materials Data on Ca3SiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3SiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, a faceface with one CaO6 octahedra, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.98 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.45 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.56 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to six Ca2+ atoms to form a mixture of distorted face and corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. In the sixth O2- site, O2- is bonded to six Ca2+ atoms to form a mixture of face and corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded to six Ca2+ atoms to form face-sharing OCa6 octahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom.},
doi = {10.17188/1719372},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1719372
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