Materials Data on LaB5HO10 by Materials Project
LaB5HO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.41–2.89 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one B atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one La, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent La and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms.