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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd3(ClO)2 by Materials Project

Cd3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.27 Å. There are one shorter (2.75 Å) and one longer (2.97 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing CdCl4O2 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Cd–O bond lengths are 2.16 Å. There are two shorter (2.80 Å) and two longer (2.91 Å) Cd–Cl bond lengths. O2- is bonded to four Cd2+ atoms to form a mixture of corner and edge-sharing OCd4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdClO by Materials Project

CdOCl crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cd is bonded in a 3-coordinate geometry to three equivalent O and four equivalent Cl atoms. All Cd–O bond lengths are 2.27 Å. There are three shorter (2.80 Å) and one longer (3.06 Å) Cd–Cl bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms. Cl is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2ClO3 by Materials Project

Cd2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to five O and one Cl atom to form distorted edge-sharing CdClO5 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.30 Å. The Cd–Cl bond length is 2.60 Å. In the second Cd site, Cd is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CdCl2O4 octahedra. There are two shorter (2.20 Å) and two longer (2.21 Å) Cd–O bond lengths. Both Cd–Cl bond lengths are 2.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. Cl is bonded in a 3-coordinate geometry to three Cd atoms.

36 MATERIALS SCIENCE↗