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DOE OSTI2020

Materials Data on LaBrO by Materials Project

LaOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaOBr sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.40 Å. All La–Br bond lengths are 3.32 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBrO2 by Materials Project

LaO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. There are one shorter (3.10 Å) and two longer (3.24 Å) La–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent La and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded to three equivalent La and one O atom to form a mixture of corner and edge-sharing OLa3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBr3O7 by Materials Project

LaO7Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one La and one Br atom. The O–Br bond length is 1.76 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.74 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.68 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.70 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one Br atom. The O–Br bond length is 1.77 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.69 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one La and one Br atom. The O–Br bond length is 1.75 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗