Materials Data on SrH6C4O7 by Materials Project

Abstract

SrC4H6O7 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrC4H6O7 ribbons oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are three 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 1.01 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. There are four 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 equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C+1.50+ atom.