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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd2P3Cl by Materials Project

Cd2P3Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to three P1- and two equivalent Cl1- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.67 Å. There are one shorter (2.73 Å) and one longer (3.43 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three P1- and two equivalent Cl1- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.67 Å. There are one shorter (2.72 Å) and one longer (3.42 Å) Cd–Cl bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to two Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 tetrahedra. Both P–P bond lengths are 2.21 Å. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 trigonal pyramids. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 trigonal pyramids. Cl1- is bonded in a distorted L-shaped geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3PCl3 by Materials Project

Cd3PCl3 is Spinel-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to one P3- and three equivalent Cl1- atoms. The Cd–P bond length is 2.49 Å. All Cd–Cl bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent P3- and four equivalent Cl1- atoms to form CdP2Cl4 octahedra that share corners with four equivalent CdCl6 octahedra and edges with four equivalent CdP2Cl4 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Cd–P bond lengths are 2.48 Å. All Cd–Cl bond lengths are 3.16 Å. In the third Cd2+ site, Cd2+ is bonded to six equivalent Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cd–Cl bond lengths are 2.70 Å. P3- is bonded to four Cd2+ atoms to form corner-sharing PCd4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4P2Cl3 by Materials Project

Cd4P2Cl3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one P+2.50- and three equivalent Cl1- atoms. The Cd–P bond length is 2.50 Å. All Cd–Cl bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to two P+2.50- and two equivalent Cl1- atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Cd–P bond lengths. There are one shorter (2.75 Å) and one longer (2.85 Å) Cd–Cl bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to three equivalent Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to four Cd2+ atoms to form corner-sharing PCd4 trigonal pyramids. Cl1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2PCl2 by Materials Project

Cd2PCl2 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 to one P2- and four Cl1- atoms to form distorted CdPCl4 square pyramids that share corners with four equivalent CdPCl4 square pyramids, a cornercorner with one PCd3P tetrahedra, and an edgeedge with one CdPCl4 square pyramid. The Cd–P bond length is 2.51 Å. There are a spread of Cd–Cl bond distances ranging from 2.52–2.98 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two equivalent P2- and three Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Cd–P bond lengths. There are a spread of Cd–Cl bond distances ranging from 2.73–3.33 Å. P2- is bonded to three Cd2+ and one P2- atom to form PCd3P tetrahedra that share a cornercorner with one CdPCl4 square pyramid, corners with two equivalent PCd3P tetrahedra, and corners with five equivalent ClCd4 tetrahedra. The P–P bond length is 2.21 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded to four Cd2+ atoms to form distorted ClCd4 tetrahedra that share corners with four equivalent ClCd4 tetrahedra, corners with five equivalent PCd3P tetrahedra, and an edgeedge with one ClCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2P3Cl by Materials Project

Cd2P3Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded in a 4-coordinate geometry to three P1- and two equivalent Cl1- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.67 Å. There are one shorter (2.72 Å) and one longer (3.43 Å) Cd–Cl bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 trigonal pyramids. There are one shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two equivalent P1- atoms to form distorted corner-sharing PCd2P2 tetrahedra. Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗