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DOE OSTI2020

Materials Data on DyP by Materials Project

DyP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing DyP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–P bond lengths are 2.83 Å. P3- is bonded to six equivalent Dy3+ atoms to form a mixture of edge and corner-sharing PDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyP by Materials Project

DyP is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Dy–P bond lengths are 3.01 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyP5 by Materials Project

DyP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Dy–P bond distances ranging from 2.93–3.02 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Dy3+ and two P+0.60- atoms to form a mixture of corner and edge-sharing PDy2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Dy3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PDy2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Dy3+ and three P+0.60- atoms to form distorted PDyP3 tetrahedra that share corners with nine PDy2P2 tetrahedra and an edgeedge with one PDyP3 tetrahedra. The P–P bond length is 2.20 Å.

36 MATERIALS SCIENCE↗