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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th6Mn23H44 by Materials Project

Mn(Th3(MnH2)11)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four manganese molecules and one Th3(MnH2)11 framework. In the Th3(MnH2)11 framework, Th is bonded in a 8-coordinate geometry to sixteen H atoms. There are a spread of Th–H bond distances ranging from 2.27–2.72 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent H atoms. All Mn–H bond lengths are 1.67 Å. In the second Mn site, Mn is bonded in an octahedral geometry to six H atoms. There is four shorter (1.68 Å) and two longer (1.78 Å) Mn–H bond length. In the third Mn site, Mn is bonded in a trigonal non-coplanar geometry to three equivalent H atoms. All Mn–H bond lengths are 1.80 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to two equivalent Th and two Mn atoms. In the second H site, H is bonded in a 5-coordinate geometry to two equivalent Th and three Mn atoms. In the third H site, H is bonded in a trigonal planar geometry to three equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th6Mn23H16 by Materials Project

Th6Mn23H16 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.36 Å) and two longer (2.58 Å) Th–H bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Th–H bond distances ranging from 2.34–2.48 Å. In the third Th site, Th is bonded in a 6-coordinate geometry to six H atoms. There are four shorter (2.35 Å) and two longer (2.54 Å) Th–H bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Mn–H bond length. In the second Mn site, Mn is bonded in a square co-planar geometry to four equivalent H atoms. All Mn–H bond lengths are 2.31 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent H atoms. Both Mn–H bond lengths are 2.14 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to one H atom. The Mn–H bond length is 1.80 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to one H atom. The Mn–H bond length is 1.69 Å. There are three inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to two Th and three Mn atoms. In the second H site, H is bonded to two Th and four Mn atoms to form distorted HTh2Mn4 octahedra that share corners with two equivalent HTh2Mn4 octahedra, corners with eight equivalent HTh3Mn tetrahedra, and edges with two equivalent HTh2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third H site, H is bonded to three Th and one Mn atom to form HTh3Mn tetrahedra that share corners with four equivalent HTh2Mn4 octahedra, corners with three equivalent HTh3Mn tetrahedra, and edges with three equivalent HTh3Mn tetrahedra. The corner-sharing octahedra tilt angles range from 34–85°.

36 MATERIALS SCIENCE↗