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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbH2 by Materials Project

YbH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Yb–H bond distances ranging from 2.19–2.56 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Yb2+ atoms to form HYb6 octahedra that share corners with twelve equivalent HYb6 octahedra, corners with twelve equivalent HYb5 trigonal bipyramids, edges with six equivalent HYb6 octahedra, faces with two equivalent HYb6 octahedra, and faces with six equivalent HYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. In the second H1- site, H1- is bonded to five equivalent Yb2+ atoms to form HYb5 trigonal bipyramids that share corners with twelve equivalent HYb6 octahedra, corners with eight equivalent HYb5 trigonal bipyramids, edges with six equivalent HYb5 trigonal bipyramids, and faces with six equivalent HYb6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbH2 by Materials Project

YbH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Yb–H bond lengths are 2.34 Å. H1- is bonded to four equivalent Yb2+ atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbH3 by Materials Project

YbH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.26 Å) and six longer (2.60 Å) Yb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Yb3+ atoms to form HYb4 tetrahedra that share corners with twelve equivalent HYb6 octahedra, corners with sixteen equivalent HYb4 tetrahedra, edges with six equivalent HYb4 tetrahedra, and faces with four equivalent HYb6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Yb3+ atoms to form HYb6 octahedra that share corners with six equivalent HYb6 octahedra, corners with twenty-four equivalent HYb4 tetrahedra, edges with twelve equivalent HYb6 octahedra, and faces with eight equivalent HYb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3H8 by Materials Project

Yb3H8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 4-coordinate geometry to fourteen H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.24–2.42 Å. In the second Yb2+ site, Yb2+ is bonded in a 4-coordinate geometry to fourteen H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.19–2.48 Å. In the third Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to seven H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.29–2.38 Å. In the fourth Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.20–2.41 Å. There are eight inequivalent H+0.75- sites. In the first H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the second H+0.75- site, H+0.75- is bonded in a single-bond geometry to three Yb2+ and one H+0.75- atom. The H–H bond length is 0.86 Å. In the third H+0.75- site, H+0.75- is bonded in a 5-coordinate geometry to three Yb2+ atoms. In the fourth H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the fifth H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the sixth H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the seventh H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the eighth H+0.75- site, H+0.75- is bonded in a distorted single-bond geometry to three Yb2+ and one H+0.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbH2 by Materials Project

YbH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Yb–H bond distances ranging from 2.22–2.56 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Yb2+ atoms to form HYb4 tetrahedra that share corners with eight equivalent HYb5 square pyramids, corners with eight equivalent HYb4 tetrahedra, edges with six equivalent HYb5 square pyramids, and edges with two equivalent HYb4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Yb2+ atoms to form distorted HYb5 square pyramids that share corners with eight equivalent HYb5 square pyramids, corners with eight equivalent HYb4 tetrahedra, edges with six equivalent HYb5 square pyramids, and edges with six equivalent HYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3H by Materials Project

(Yb)6H2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen molecules and six ytterbium molecules.

36 MATERIALS SCIENCE↗