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DOE OSTI · 1723553

Materials Data on CsY2Cl7 by Materials Project

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Abstract

CsY2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–3.87 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.70–2.80 Å. In the second Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.71–2.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Y3+ atoms.

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36 MATERIALS SCIENCECl-Cs-Ycrystal structureCsY2Cl7

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2020-05-02. Materials Data on CsY2Cl7 by Materials Project. https://doi.org/10.17188/1723553

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36 MATERIALS SCIENCE↗