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DOE OSTI · 1277001

Materials Data on Yb8Cl17 by Materials Project

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Abstract

Yb8Cl17 is Baddeleyite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Yb+2.12+ sites. In the first Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–3.00 Å. In the second Yb+2.12+ site, Yb+2.12+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.71–3.27 Å. In the third Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.73–2.88 Å. In the fourth Yb+2.12+ site, Yb+2.12+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.89 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Yb+2.12+ atoms. In the third Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Yb+2.12+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.12+ atoms. In the ninth Cl1- site, Cl1- is bonded to four equivalent Yb+2.12+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra.

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36 MATERIALS SCIENCECl-Ybcrystal structureYb8Cl17

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2020-04-30. Materials Data on Yb8Cl17 by Materials Project. https://doi.org/10.17188/1277001

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