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.