Materials Data on Ni19Se20 by Materials Project
Ni19Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–Se bond distances ranging from 2.46–2.54 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–Se bond distances ranging from 2.44–2.57 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.48 Å) and two longer (2.52 Å) Ni–Se bond lengths. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.45–2.57 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.58 Å. In the sixth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.42–2.57 Å. In the seventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–Se bond distances ranging from 2.48–2.53 Å. In the eighth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–Se bond distances ranging from 2.46–2.56 Å. In the ninth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.57 Å. In the tenth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.47–2.52 Å. In the eleventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms.