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DOE OSTI · 1675939

Materials Data on CdH3Cl3O by Materials Project

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Abstract

CdH3OCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CdH3OCl3 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.04 Å. The H–Cl bond length is 1.90 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.

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36 MATERIALS SCIENCECd-Cl-H-OCdH3Cl3Ocrystal structure

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2020-05-02. Materials Data on CdH3Cl3O by Materials Project. https://doi.org/10.17188/1675939

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