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DOE OSTI2020

Materials Data on FeH4(SO5)2 by Materials Project

FeH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one FeH4(SO5)2 ribbon oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one H and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH4 by Materials Project

FeH4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe2+ is bonded in a 9-coordinate geometry to eleven H+0.50- atoms. There are a spread of Fe–H bond distances ranging from 1.59–2.12 Å. There are three inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a distorted square co-planar geometry to four equivalent Fe2+ atoms. In the second H+0.50- site, H+0.50- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe2+ atoms. In the third H+0.50- site, H+0.50- is bonded in a 1-coordinate geometry to three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH4(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 FeH4(ClO)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 LaFe5H7 by Materials Project

LaFe5H7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La is bonded to twelve H atoms to form LaH12 cuboctahedra that share corners with six equivalent LaH12 cuboctahedra, corners with six equivalent FeH4 trigonal pyramids, edges with three equivalent FeH4 tetrahedra, edges with six equivalent FeH4 trigonal pyramids, and faces with two equivalent LaH12 cuboctahedra. There are a spread of La–H bond distances ranging from 2.48–2.84 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four H atoms to form FeH4 trigonal pyramids that share corners with two equivalent LaH12 cuboctahedra, corners with two equivalent FeH4 tetrahedra, corners with four equivalent FeH4 trigonal pyramids, and edges with two equivalent LaH12 cuboctahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) Fe–H bond length. In the second Fe site, Fe is bonded in a 3-coordinate geometry to four H atoms. There is three shorter (1.71 Å) and one longer (2.12 Å) Fe–H bond length. In the third Fe site, Fe is bonded to four H atoms to form FeH4 tetrahedra that share corners with six equivalent FeH4 trigonal pyramids and edges with three equivalent LaH12 cuboctahedra. There is three shorter (1.71 Å) and one longer (1.83 Å) Fe–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to two equivalent La and two equivalent Fe atoms to form distorted HLa2Fe2 tetrahedra that share corners with eight equivalent HLa2Fe2 tetrahedra, corners with two equivalent HFe5 trigonal bipyramids, and edges with two equivalent HLa2Fe2 tetrahedra. In the second H site, H is bonded to five Fe atoms to form corner-sharing HFe5 trigonal bipyramids. In the third H site, H is bonded in a 3-coordinate geometry to two equivalent La and three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaFe5H7 by Materials Project

LaFe5H7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten H atoms. There are a spread of La–H bond distances ranging from 2.38–2.77 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent H atoms to form distorted corner-sharing FeH4 tetrahedra. All Fe–H bond lengths are 1.71 Å. In the second Fe site, Fe is bonded to five H atoms to form distorted FeH5 trigonal bipyramids that share corners with two equivalent FeH4 tetrahedra and corners with three equivalent FeH5 trigonal bipyramids. There are a spread of Fe–H bond distances ranging from 1.70–1.92 Å. In the third Fe site, Fe is bonded in a distorted T-shaped geometry to three H atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Fe–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to two equivalent La and four Fe atoms to form distorted HLa2Fe4 octahedra that share corners with two equivalent HLa2Fe4 octahedra, corners with twenty HLa2Fe2 tetrahedra, and edges with four equivalent HLa2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to two equivalent La and two equivalent Fe atoms to form distorted HLa2Fe2 tetrahedra that share corners with two equivalent HLa2Fe4 octahedra, corners with fourteen HLa2Fe2 tetrahedra, edges with two equivalent HLa2Fe4 octahedra, and edges with three HLa2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the third H site, H is bonded to one La and three Fe atoms to form distorted HLaFe3 tetrahedra that share corners with four equivalent HLa2Fe4 octahedra, corners with ten HLa2Fe2 tetrahedra, and edges with two HLa2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–92°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeH2 by Materials Project

TiFeH2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Ti–H bond distances ranging from 1.89–2.07 Å. Fe is bonded to four H atoms to form distorted corner-sharing FeH4 trigonal pyramids. There are a spread of Fe–H bond distances ranging from 1.69–2.00 Å. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Ti and two equivalent Fe atoms to form distorted HTi2Fe2 tetrahedra that share corners with eight equivalent HTi4Fe2 octahedra, corners with four equivalent HTi2Fe2 tetrahedra, and edges with two equivalent HTi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 44–81°. In the second H site, H is bonded to four equivalent Ti and two equivalent Fe atoms to form HTi4Fe2 octahedra that share corners with four equivalent HTi4Fe2 octahedra, corners with eight equivalent HTi2Fe2 tetrahedra, edges with two equivalent HTi4Fe2 octahedra, edges with two equivalent HTi2Fe2 tetrahedra, and faces with two equivalent HTi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗