Materials Data on NiP4 by Materials Project

Abstract

NiP4 is Sylvanite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNiP3 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.43 Å. In the second Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNiP3 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the third Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNi2P2 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the fourth Ni2+ site, Ni2+ is bonded to six P+0.50- atoms to form NiP6 octahedra that share corners with twelve PNi2P2 tetrahedra and edges with two NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.37 Å. There are sixteen inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. Both P–P bond lengths are 2.24 Å. In the second P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with eight PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of P–P bond distances ranging from 2.23–2.26 Å. In the third P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are one shorter (2.22 Å) and one longer (2.30 Å) P–P bond lengths. In the fourth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNiP3 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are one shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the fifth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eight PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are one shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the sixth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one Ni2+ and three P+0.50- atoms. There are a spread of P–P bond distances ranging from 2.23–2.30 Å. In the seventh P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. The P–P bond length is 2.24 Å. In the eighth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with ten PNiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. The P–P bond length is 2.24 Å. In the ninth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with eight PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–74°. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the tenth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with nine PNiP3 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. The P–P bond length is 2.24 Å. In the eleventh P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with nine PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. In the twelfth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. In the thirteenth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with eight PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the fourteenth P+0.50- site, P+0.50- is bonded in a 4-coordinate geometry to one Ni2+ and three P+0.50- atoms. The P–P bond length is 2.26 Å. In the fifteenth P+0.50- site, P+0.50- is bonded to one Ni2+ and three P+0.50- atoms to form distorted PNiP3 tetrahedra that share corners with four NiP6 octahedra and corners with ten PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. In the sixteenth P+0.50- site, P+0.50- is bonded to two Ni2+ and two P+0.50- atoms to form distorted PNi2P2 tetrahedra that share corners with three NiP6 octahedra, corners with ten PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°.