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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd5(S2Cl)2 by Materials Project

Cd5(S2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. All Cd–S bond lengths are 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four CdS2Cl2 trigonal pyramids and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.70 Å. In the fourth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to two S2- and two equivalent Cl1- atoms to form CdS2Cl2 trigonal pyramids that share corners with four CdS4 trigonal pyramids and an edgeedge with one CdS2Cl2 trigonal pyramid. Both Cd–S bond lengths are 2.50 Å. There are one shorter (2.60 Å) and one longer (2.64 Å) Cd–Cl bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(S2Cl)2 by Materials Project

Cd5(S2Cl)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three S2- and one Cl1- atom to form CdS3Cl tetrahedra that share corners with five CdS3Cl tetrahedra and corners with three CdS3Cl2 trigonal bipyramids. There are one shorter (2.56 Å) and two longer (2.57 Å) Cd–S bond lengths. The Cd–Cl bond length is 2.64 Å. In the second Cd2+ site, Cd2+ is bonded to three S2- and one Cl1- atom to form CdS3Cl tetrahedra that share corners with five CdS3Cl tetrahedra and corners with four CdS3Cl2 trigonal bipyramids. There are two shorter (2.52 Å) and one longer (2.55 Å) Cd–S bond lengths. The Cd–Cl bond length is 2.63 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three S2- and two Cl1- atoms. There are two shorter (2.51 Å) and one longer (2.58 Å) Cd–S bond lengths. There are one shorter (2.88 Å) and one longer (3.40 Å) Cd–Cl bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to three S2- and two equivalent Cl1- atoms to form CdS3Cl2 trigonal bipyramids that share corners with three CdS3Cl tetrahedra, corners with two equivalent CdS3Cl2 trigonal bipyramids, and edges with three equivalent CdS4Cl trigonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.57–2.75 Å. Both Cd–Cl bond lengths are 2.61 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- and one Cl1- atom to form distorted CdS4Cl trigonal bipyramids that share corners with four CdS3Cl tetrahedra, corners with two equivalent CdS4Cl trigonal bipyramids, and edges with three equivalent CdS3Cl2 trigonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.56–2.65 Å. The Cd–Cl bond length is 3.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 trigonal pyramids. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form a mixture of corner and edge-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form a mixture of distorted corner and edge-sharing SCd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗