Materials Data on LiAs3H2O9 by Materials Project

Abstract

LiAs3H2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent AsO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AsO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with four AsO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.84–1.90 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.