Materials Data on LiAs2H3O7 by Materials Project

Abstract

LiAs2H3O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AsO6 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AsO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.82–1.90 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom.