Materials Data on SrH6(CO3)2 by Materials Project

Abstract

SrCH6O5CO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four formaldehyde molecules and one SrCH6O5 framework. In the SrCH6O5 framework, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.65 Å. C2+ is bonded in a trigonal planar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.24 Å. 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third 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 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 C2+ atom. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sr2+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.