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Title: Materials Data on CaAl2(SiO4)3 by Materials Project

Abstract

CaAl2(SiO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.73–1.81 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 a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. There aremore » a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214062
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; CaAl2(SiO4)3; Al-Ca-O-Si
OSTI Identifier:
1744212
DOI:
https://doi.org/10.17188/1744212

Citation Formats

The Materials Project. Materials Data on CaAl2(SiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744212.
The Materials Project. Materials Data on CaAl2(SiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1744212
The Materials Project. 2020. "Materials Data on CaAl2(SiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1744212. https://www.osti.gov/servlets/purl/1744212. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744212,
title = {Materials Data on CaAl2(SiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl2(SiO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.73–1.81 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 a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. 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 two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom.},
doi = {10.17188/1744212},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}