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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2Si(IO2)2 by Materials Project

La2Si(O2I)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one La2Si(O2I)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.40–2.64 Å. There are a spread of La–I bond distances ranging from 3.34–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.65 Å. There are a spread of La–I bond distances ranging from 3.33–3.38 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. There are one shorter (3.29 Å) and one longer (3.47 Å) La–I bond lengths. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. There are one shorter (3.29 Å) and one longer (3.48 Å) La–I bond lengths. There are two 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 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Si(IO2)2 by Materials Project

La2Si(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two La2Si(O2I)2 sheets oriented in the (0, 0, 1) direction. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.66 Å. There are a spread of La–I bond distances ranging from 3.33–3.39 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five O2- and three I1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.67 Å. There are two shorter (3.33 Å) and one longer (3.38 Å) La–I bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are one shorter (3.31 Å) and one longer (3.49 Å) La–I bond lengths. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 Å. There are one shorter (3.29 Å) and one longer (3.50 Å) La–I bond lengths. There are two 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 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗