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Title: Materials Data on Ca2Al2SiO7 by Materials Project

Abstract

Ca2Al2SiO7 is Esseneite-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.99 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa3Al tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Al2 tetrahedra.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1270983
Report Number(s):
mp-559691
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ca2Al2SiO7; Al-Ca-O-Si

Citation Formats

The Materials Project. Materials Data on Ca2Al2SiO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270983.
The Materials Project. Materials Data on Ca2Al2SiO7 by Materials Project. United States. https://doi.org/10.17188/1270983
The Materials Project. Tue . "Materials Data on Ca2Al2SiO7 by Materials Project". United States. https://doi.org/10.17188/1270983. https://www.osti.gov/servlets/purl/1270983.
@article{osti_1270983,
title = {Materials Data on Ca2Al2SiO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Al2SiO7 is Esseneite-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.99 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa3Al tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Al2 tetrahedra.},
doi = {10.17188/1270983},
url = {https://www.osti.gov/biblio/1270983}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}