Materials Data on LaH15C5Br3O5 by Materials Project

Abstract

LaC5H15O5Br3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two LaC5H15O5Br3 ribbons oriented in the (0, 1, 0) direction. La3+ is bonded in a 5-coordinate geometry to five O2- and three Br1- atoms. There are a spread of La–O bond distances ranging from 2.31–2.44 Å. There are a spread of La–Br bond distances ranging from 3.08–3.28 Å. There are five inequivalent C1- sites. In the first C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.38 Å. In the second C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.11 Å. The C–O bond length is 1.38 Å. In the third C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.11 Å. The C–O bond length is 1.38 Å. In the fourth C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. The C–O bond length is 1.37 Å. In the fifth C1- site, C1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of C–H bond distances ranging from 1.10–1.12 Å. The C–O bond length is 1.37 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one C1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one C1-, and one Br1- atom. The O–Br bond length is 2.64 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C1- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one C1-, and one Br1- atom. The O–Br bond length is 2.74 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+ and one Br1- atom. The Br–Br bond length is 2.87 Å. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+, one O2-, and one Br1- atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one La3+ and one O2- atom.