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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni3P4PbO14 by Materials Project

PbNi3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one PbO8 hexagonal bipyramid, corners with six PO4 tetrahedra, an edgeedge with one PbO8 hexagonal bipyramid, and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.23 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.15 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with two equivalent NiO6 octahedra, corners with four PO4 tetrahedra, edges with four NiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Pb–O bond distances ranging from 2.61–2.74 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO8 hexagonal bipyramid, corners with four NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one PbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO8 hexagonal bipyramid, corners with five NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP2(PbO4)2 by Materials Project

Pb2Ni(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, two equivalent Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗