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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2NiAs2 by Materials Project

Zr2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.71 Å) and three longer (2.92 Å) Zr–As bond lengths. Ni2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.28 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 3-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms. In the second As3- site, As3- is bonded to six equivalent Zr2+ atoms to form edge-sharing AsZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Ni2As)2 by Materials Project

Zr(Ni2As)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing ZrAs6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.84 Å) and four longer (2.87 Å) Zr–As bond lengths. Ni1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to three equivalent Zr2+ and six equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNiAs by Materials Project

ZrNiAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent ZrAs5 trigonal bipyramids, edges with six equivalent NiAs4 tetrahedra, and edges with six equivalent ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.78–2.81 Å. Ni1+ is bonded to four equivalent As3- atoms to form NiAs4 tetrahedra that share corners with eight equivalent NiAs4 tetrahedra, corners with eight equivalent ZrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and edges with six equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.38–2.49 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Ni3As8 by Materials Project

Zr4Ni3As8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight As+2.75- atoms. There are two shorter (2.87 Å) and six longer (2.88 Å) Zr–As bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight As+2.75- atoms. There are six shorter (2.87 Å) and two longer (2.88 Å) Zr–As bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent As+2.75- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.39 Å. In the second Ni2+ site, Ni2+ is bonded to four equivalent As+2.75- atoms to form corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.31 Å. There are four inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded in a 6-coordinate geometry to four equivalent Zr4+ and two equivalent Ni2+ atoms. In the second As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Ni2+ atoms. In the third As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent As+2.75- atoms. All As–As bond lengths are 2.71 Å. In the fourth As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent As+2.75- atoms.

36 MATERIALS SCIENCE↗