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DOE OSTI2019

Materials Data on LaCl3O7 by Materials Project

(La(O2Cl)3)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one La(O2Cl)3 sheet oriented in the (0, 1, 0) direction. In the La(O2Cl)3 sheet, La is bonded in an octahedral geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.24–2.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.57 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.57 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.65 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.58 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.58 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two O atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on LaCl3O7 by Materials Project

LaO7Cl3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaO7Cl3 sheet oriented in the (1, 0, 0) direction. La is bonded in a 8-coordinate geometry to seven O and one Cl atom. There are a spread of La–O bond distances ranging from 2.17–3.00 Å. The La–Cl bond length is 3.16 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.54 Å. In the second O site, O is bonded in a distorted L-shaped geometry to one La and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a 2-coordinate geometry to one La and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.66 Å. In the seventh O site, O is bonded in a distorted linear geometry to one La and one Cl atom. The O–Cl bond length is 1.66 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one La and one O atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on LaCl3O7 by Materials Project

LaO7Cl3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaO7Cl3 sheet oriented in the (0, 1, 0) direction. La is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–2.64 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a linear geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.51 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.58 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.50 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.58 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two O atoms. In the third Cl site, Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗