Materials Data on SrH6C6S2N2O7 by Materials Project

Abstract

SrC5N2H6S2O5CO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four formic acid molecules and two SrC5N2H6S2O5 ribbons oriented in the (1, 0, 0) direction. In each SrC5N2H6S2O5 ribbon, Sr2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Sr–N bond length is 2.99 Å. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. There are five inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.36 Å. The C–S bond length is 1.73 Å. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.75 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.72 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Sr2+ and two C+2.67+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to two C+2.67+ atoms. There are six 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 0.99 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 0.97 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C+2.67+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two C+2.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C+2.67+ atom. 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 two equivalent Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+2.67+ atom.