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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrHI by Materials Project

SrHI is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SrHI sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent H1- and four equivalent I1- atoms. All Sr–H bond lengths are 2.52 Å. All Sr–I bond lengths are 3.42 Å. H1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing HSr4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2H3I by Materials Project

Sr2H3I crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to seven H1- and three equivalent I1- atoms. There are four shorter (2.47 Å) and three longer (2.81 Å) Sr–H bond lengths. All Sr–I bond lengths are 3.49 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Sr2+ atoms to form HSr6 octahedra that share corners with six equivalent HSr4 trigonal pyramids, edges with six equivalent HSr6 octahedra, and faces with six equivalent HSr4 trigonal pyramids. In the second H1- site, H1- is bonded to four equivalent Sr2+ atoms to form HSr4 trigonal pyramids that share corners with three equivalent HSr6 octahedra, corners with six equivalent HSr4 trigonal pyramids, edges with three equivalent HSr4 trigonal pyramids, and faces with three equivalent HSr6 octahedra. The corner-sharing octahedral tilt angles are 36°. I1- is bonded in a 6-coordinate geometry to six equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2HI2 by Materials Project

(ISr)4H2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one hydrogen molecule and two ISr clusters. In each ISr cluster, Sr is bonded in a single-bond geometry to one I atom. The Sr–I bond length is 2.93 Å. I is bonded in a single-bond geometry to one Sr atom.

36 MATERIALS SCIENCE↗