Materials Data on As14H6O31 by Materials Project

Abstract

As14H6O31 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.84 Å. In the second As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.83 Å) As–O bond length. In the third As4+ site, As4+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.87 Å. In the fourth As4+ site, As4+ is bonded to four O2- atoms to form distorted corner-sharing AsO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.80 Å) As–O bond length. In the fifth As4+ site, As4+ is bonded to five O2- atoms to form corner-sharing AsO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. In the sixth As4+ site, As4+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one AsO4 tetrahedra and corners with two equivalent AsO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.76–1.85 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 one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As4+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one As4+ and one H1+ atom.