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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd4P2Br3 by Materials Project

Cd4P2Br3 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 4-coordinate geometry to two P+2.50- and two equivalent Br1- atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Cd–P bond lengths. There are one shorter (2.91 Å) and one longer (3.03 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one P+2.50- and three equivalent Br1- atoms. The Cd–P bond length is 2.50 Å. All Cd–Br bond lengths are 2.78 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to four Cd2+ atoms to form corner-sharing PCd4 trigonal pyramids. In the second 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. Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2P3Br by Materials Project

Cd2P3Br 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 to three P1- and two equivalent Br1- atoms to form distorted CdP3Br2 trigonal bipyramids that share corners with six PCd2P2 tetrahedra, corners with seven CdP3Br2 trigonal bipyramids, and an edgeedge with one CdP3Br2 trigonal bipyramid. There are a spread of Cd–P bond distances ranging from 2.59–2.67 Å. There are one shorter (2.89 Å) and one longer (3.31 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded to three P1- and two equivalent Br1- atoms to form distorted CdP3Br2 trigonal bipyramids that share corners with six PCd2P2 tetrahedra, corners with seven CdP3Br2 trigonal bipyramids, and an edgeedge with one CdP3Br2 trigonal bipyramid. There are a spread of Cd–P bond distances ranging from 2.59–2.68 Å. There are one shorter (2.89 Å) and one longer (3.31 Å) Cd–Br 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 PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with four CdP3Br2 trigonal bipyramids. 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 PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with four CdP3Br2 trigonal bipyramids. 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 PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with four CdP3Br2 trigonal bipyramids. Br1- is bonded in a rectangular see-saw-like geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗