Materials Data on Na3AsSO15 by Materials Project

Abstract

Na3AsSO15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.91 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.86 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–3.00 Å. As is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (1.67 Å) As–O bond length. S is bonded in a single-bond geometry to one O atom. The S–O bond length is 1.52 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) O–O bond length. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one As atom. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one As atom.