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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLaSiO4 by Materials Project

NaLaSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.58 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.11 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.65 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.70 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.76 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two La3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two La3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two La3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two La3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two La3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two La3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaSiO4 by Materials Project

NaLaSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.03 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.97 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two equivalent La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three equivalent La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two equivalent La3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LaSiO5 by Materials Project

Na2LaSiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–3.03 Å. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.61 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to four equivalent Na and two equivalent La atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent La, and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Na, one La, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to four equivalent Na, one La, and one Si atom.

36 MATERIALS SCIENCE↗