Materials Data on Na9H4S4BrO20 by Materials Project

Abstract

Na9H4(SO5)4Br crystallizes in the tetragonal P4/n space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Na9H4(SO5)4 framework. In the Na9H4(SO5)4 framework, there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four SO4 tetrahedra, corners with three NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.58 Å) and four longer (2.62 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three NaO5 square pyramids, corners with four SO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, corners with four SO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the fifth Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.67 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with four SO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. There are two inequivalent S+5.50+ sites. In the first S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NaO5 square pyramids and corners with four NaO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NaO5 square pyramids and corners with four NaO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S+5.50+ atom. In the second O2- site, O2- is bonded to three Na1+ and one S+5.50+ atom to form a mixture of distorted edge and corner-sharing ONa3S trigonal pyramids. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one H1+, and one S+5.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S+5.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one H1+, and one S+5.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one H1+ atom. In the eighth O2- site, O2- is bonded to three Na1+ and one S+5.50+ atom to form distorted corner-sharing ONa3S trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S+5.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S+5.50+ atom.