Materials Data on SrPH10S3O5 by Materials Project

SrPH10S3O5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two SrPH10S3O5 ribbons oriented in the (0, 0, 1) direction. In one of the SrPH10S3O5 ribbons, Sr2+ is bonded in a 8-coordinate geometry to two S2- and six O2- atoms. There are one shorter (3.17 Å) and one longer (3.18 Å) Sr–S bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. There are ten 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. In the third 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 fourth 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 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 0.99 Å. In the seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sr2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Sr2+ and one P4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In one of the SrPH10S3O5 ribbons, Sr2+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (3.14 Å) and one longer (3.23 Å) Sr–S bond lengths. There are a spread of Sr–O bond distances ranging from 2.51–2.97 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.05 Å) P–S bond lengths. There are ten 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 0.99 Å. In the third 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 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 1.00 Å. In the seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sr2+ and one P4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Sr2+ and one P4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms.