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DOE OSTI2020

Materials Data on Dy(Ni2As)2 by Materials Project

DyNi4As2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Dy is bonded to six equivalent As atoms to form a mixture of distorted edge and corner-sharing DyAs6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.92 Å) Dy–As bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent As atoms. There are two shorter (2.40 Å) and one longer (2.41 Å) Ni–As bond lengths. As is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Dy2NiAs2 by Materials Project

Dy2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Dy–Ni bond lengths are 3.04 Å. There are three shorter (2.90 Å) and three longer (3.04 Å) Dy–As bond lengths. Ni is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent As atoms. All Ni–As bond lengths are 2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Ni atoms. In the second As site, As is bonded to six equivalent Dy atoms to form edge-sharing AsDy6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on DyNiAs by Materials Project

DyNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 2.95 Å. All Dy–As bond lengths are 3.09 Å. In the second Dy site, Dy is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 3.14 Å. All Dy–As bond lengths are 2.99 Å. Ni is bonded in a 3-coordinate geometry to six Dy and three equivalent As atoms. All Ni–As bond lengths are 2.35 Å. As is bonded in a 3-coordinate geometry to six Dy and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Dy2NiAs2 by Materials Project

Dy2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Dy–Ni bond lengths are 2.95 Å. There are three shorter (2.89 Å) and three longer (3.07 Å) Dy–As bond lengths. In the second Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Dy–Ni bond lengths are 3.13 Å. There are three shorter (2.91 Å) and three longer (3.01 Å) Dy–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Dy and three equivalent As atoms. All Ni–As bond lengths are 2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six Dy and three equivalent Ni atoms. In the second As site, As is bonded to six Dy atoms to form edge-sharing AsDy6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on DyNiAs by Materials Project

DyNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing DyNi6As6 cuboctahedra. All Dy–Ni bond lengths are 3.04 Å. All Dy–As bond lengths are 3.04 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Dy2Ni12As7 by Materials Project

Dy2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent As3- atoms to form distorted DyAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent DyAs6 pentagonal pyramids. All Dy–As bond lengths are 2.98 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent As3- atoms to form distorted DyAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent DyAs6 pentagonal pyramids. All Dy–As bond lengths are 2.97 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent DyAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three DyAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.41 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four DyAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one DyAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.27–2.39 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent DyAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three DyAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.36–2.43 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four DyAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one DyAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.42–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗