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DOE OSTI2020

Materials Data on SrH2 by Materials Project

SrH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sr–H bond distances ranging from 2.42–2.82 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Sr2+ atoms to form HSr4 tetrahedra that share corners with eight equivalent HSr5 square pyramids, corners with eight equivalent HSr4 tetrahedra, edges with six equivalent HSr5 square pyramids, and edges with two equivalent HSr4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Sr2+ atoms to form distorted HSr5 square pyramids that share corners with eight equivalent HSr5 square pyramids, corners with eight equivalent HSr4 tetrahedra, edges with six equivalent HSr5 square pyramids, and edges with six equivalent HSr4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrH2 by Materials Project

SrH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Sr–H bond distances ranging from 2.37–2.87 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent Sr2+ atoms to form distorted HSr5 trigonal bipyramids that share corners with twelve equivalent HSr6 octahedra, corners with eight equivalent HSr5 trigonal bipyramids, edges with six equivalent HSr5 trigonal bipyramids, and faces with six equivalent HSr6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. In the second H1- site, H1- is bonded to six equivalent Sr2+ atoms to form HSr6 octahedra that share corners with twelve equivalent HSr6 octahedra, corners with twelve equivalent HSr5 trigonal bipyramids, edges with six equivalent HSr6 octahedra, faces with two equivalent HSr6 octahedra, and faces with six equivalent HSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrH3 by Materials Project

SrH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to fourteen H atoms. There are eight shorter (2.46 Å) and six longer (2.84 Å) Sr–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr atoms to form HSr4 tetrahedra that share corners with twelve equivalent HSr6 octahedra, corners with sixteen equivalent HSr4 tetrahedra, edges with six equivalent HSr4 tetrahedra, and faces with four equivalent HSr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H site, H is bonded to six equivalent Sr atoms to form HSr6 octahedra that share corners with six equivalent HSr6 octahedra, corners with twenty-four equivalent HSr4 tetrahedra, edges with twelve equivalent HSr6 octahedra, and faces with eight equivalent HSr4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3H by Materials Project

(Sr)6H2 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two dihydrogen molecules and six strontium, elemental molecules.

36 MATERIALS SCIENCE↗