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DOE OSTI2020

Materials Data on CdPS3 by Materials Project

CdPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CdPS3 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six S2- atoms to form edge-sharing CdS6 octahedra. All Cd–S bond lengths are 2.76 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one P4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdPS3 by Materials Project

CdPS3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three CdPS3 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent S2- atoms to form edge-sharing CdS6 octahedra. There are three shorter (2.76 Å) and three longer (2.77 Å) Cd–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one P4+ atom.

36 MATERIALS SCIENCE↗