Materials Data on LiB3H3SeO9 by Materials Project

Abstract

LiB3H3SeO9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent SeO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with two equivalent SeO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. There are three inequivalent B sites. In the first 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 1.37–1.40 Å. In the second 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 1.37–1.40 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Se–O bond distances ranging from 1.67–1.91 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one B, and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one B, and one H atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Li and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.