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Title: Materials Data on NaLi2Al3(SiO4)3 by Materials Project

Abstract

NaLi2Al3(SiO4)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.37 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (1.97 Å) and one longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.96 Å) Li–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al3+ site, Al3+ ismore » bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.82 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 AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-693857
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; NaLi2Al3(SiO4)3; Al-Li-Na-O-Si
OSTI Identifier:
1284662
DOI:
https://doi.org/10.17188/1284662

Citation Formats

The Materials Project. Materials Data on NaLi2Al3(SiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284662.
The Materials Project. Materials Data on NaLi2Al3(SiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1284662
The Materials Project. 2020. "Materials Data on NaLi2Al3(SiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1284662. https://www.osti.gov/servlets/purl/1284662. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284662,
title = {Materials Data on NaLi2Al3(SiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLi2Al3(SiO4)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.37 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (1.97 Å) and one longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.96 Å) Li–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.82 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 AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Al3+ atoms.},
doi = {10.17188/1284662},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}