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Title: Materials Data on Na3CaAl3Si3CO15 by Materials Project

Abstract

Na3CaAl3Si3CO15 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO5 square pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.15–2.53 Å. Ca2+ is bonded in a 3-coordinate geometry to one C4+ and three equivalent O2- atoms. The Ca–C bond length is 2.22 Å. All Ca–O bond lengths are 2.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.72–1.85 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. C4+ is bonded in a trigonal planar geometrymore » to one Ca2+ and three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-705635
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; Na3CaAl3Si3CO15; Al-C-Ca-Na-O-Si
OSTI Identifier:
1286029
DOI:
https://doi.org/10.17188/1286029

Citation Formats

The Materials Project. Materials Data on Na3CaAl3Si3CO15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286029.
The Materials Project. Materials Data on Na3CaAl3Si3CO15 by Materials Project. United States. doi:https://doi.org/10.17188/1286029
The Materials Project. 2020. "Materials Data on Na3CaAl3Si3CO15 by Materials Project". United States. doi:https://doi.org/10.17188/1286029. https://www.osti.gov/servlets/purl/1286029. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286029,
title = {Materials Data on Na3CaAl3Si3CO15 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3CaAl3Si3CO15 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO5 square pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.15–2.53 Å. Ca2+ is bonded in a 3-coordinate geometry to one C4+ and three equivalent O2- atoms. The Ca–C bond length is 2.22 Å. All Ca–O bond lengths are 2.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.72–1.85 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. C4+ is bonded in a trigonal planar geometry to one Ca2+ and three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.},
doi = {10.17188/1286029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}