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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiAs2 by Materials Project

NiAs2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent As1- atoms to form NiAs6 octahedra that share corners with eight equivalent NiAs6 octahedra, corners with six equivalent AsNi3As tetrahedra, and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.36 Å) and four longer (2.40 Å) Ni–As bond lengths. As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra, corners with thirteen equivalent AsNi3As tetrahedra, and an edgeedge with one AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. The As–As bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiAs2 by Materials Project

NiAs2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent As1- atoms to form NiAs6 octahedra that share corners with twelve equivalent NiAs6 octahedra and corners with six equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ni–As bond lengths are 2.40 Å. As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As trigonal pyramids that share corners with three equivalent NiAs6 octahedra and corners with fifteen equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The As–As bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiAs2 by Materials Project

NiAs2 is Pyrite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with ten equivalent NiAs6 octahedra, corners with six AsNi3As tetrahedra, and an edgeedge with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ni–As bond distances ranging from 2.37–2.41 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra and corners with fifteen AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 71–79°. The As–As bond length is 2.49 Å. In the second As1- site, As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As tetrahedra that share corners with three equivalent NiAs6 octahedra, corners with thirteen AsNi3As tetrahedra, and an edgeedge with one AsNi3As tetrahedra. The corner-sharing octahedra tilt angles range from 75–84°.

36 MATERIALS SCIENCE↗