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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th(NiP)2 by Materials Project

Th(NiP)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Th–P bond distances ranging from 2.92–3.10 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.31 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to three equivalent Th4+ and four Ni1+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(NiP)2 by Materials Project

Th(NiP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.07 Å) and four longer (3.09 Å) Th–P bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are four shorter (2.29 Å) and one longer (2.34 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.36 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to four equivalent Th4+ and five Ni1+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗