Materials Data on NaSrPH18SO12 by Materials Project
NaSrPH18SO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Na–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.65 Å) and three longer (2.85 Å) Sr–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three equivalent O2- atoms. The P–S bond length is 2.06 Å. All P–O bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 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 (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.