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DOE OSTI2020

Materials Data on SrH6(CO3)2 by Materials Project

SrH6(CO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Sr–H bond length is 2.76 Å. There are a spread of Sr–O bond distances ranging from 2.41–2.88 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two H1+ and two O2- atoms. Both C–H bond lengths are 1.11 Å. There is one shorter (1.36 Å) and one longer (1.51 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. 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 C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ and one H1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one C2+, and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one C2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one C2+, and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrH6(CO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrH6(CO3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗