Materials Data on Na3As4H5O14 by Materials Project

Abstract

Na3H5As4O14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.97 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.80–1.94 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.81–1.95 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two As5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two As5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one As5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two As5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two As5+ atoms.