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DOE OSTI2020

Materials Data on Er(Ni2As)2 by Materials Project

Er(Ni2As)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded to six equivalent As atoms to form a mixture of distorted corner and edge-sharing ErAs6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.91 Å) Er–As bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent As atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Ni–As bond lengths. As is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ni12As7 by Materials Project

Er2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent As3- atoms to form distorted ErAs6 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 ErAs6 pentagonal pyramids. All Er–As bond lengths are 2.95 Å. In the second Er3+ site, Er3+ is bonded to six equivalent As3- atoms to form distorted ErAs6 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 ErAs6 pentagonal pyramids. All Er–As bond lengths are 2.96 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 ErAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three ErAs6 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 2.32–2.40 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 ErAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one ErAs6 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 2.27–2.38 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 ErAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three ErAs6 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 2.35–2.42 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 ErAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one ErAs6 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 2.43–2.62 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiAs by Materials Project

ErNiAs 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 Er sites. In the first Er site, Er is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 2.91 Å. All Er–As bond lengths are 3.06 Å. In the second Er site, Er is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 3.12 Å. All Er–As bond lengths are 2.97 Å. Ni is bonded in a 3-coordinate geometry to six Er and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six Er and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiAs by Materials Project

ErNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of face and edge-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 3.02 Å. All Er–As bond lengths are 3.02 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent As atoms. All Ni–As bond lengths are 2.33 Å. As is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Ni20As13 by Materials Project

Er6Ni20As13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six As3- atoms to form distorted ErAs6 pentagonal pyramids that share corners with four equivalent ErAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with two equivalent ErAs6 pentagonal pyramids, edges with eight NiAs4 tetrahedra, and faces with two equivalent ErAs6 pentagonal pyramids. There are a spread of Er–As bond distances ranging from 2.94–2.99 Å. In the second Er3+ site, Er3+ is bonded to six As3- atoms to form distorted ErAs6 pentagonal pyramids that share corners with four equivalent ErAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with two equivalent ErAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, edges with seven NiAs4 tetrahedra, and faces with two equivalent ErAs6 pentagonal pyramids. There are a spread of Er–As bond distances ranging from 2.91–2.99 Å. There are eight inequivalent Ni+1.05+ sites. In the first Ni+1.05+ site, Ni+1.05+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ErAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one ErAs6 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 2.27–2.40 Å. In the second Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.28 Å. In the third Ni+1.05+ site, Ni+1.05+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four ErAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one ErAs6 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 2.41–2.70 Å. In the fourth Ni+1.05+ site, Ni+1.05+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.27 Å. In the fifth Ni+1.05+ site, Ni+1.05+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six ErAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with five NiAs4 tetrahedra, edges with four ErAs6 pentagonal pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.36–2.38 Å. In the sixth Ni+1.05+ site, Ni+1.05+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ErAs6 pentagonal pyramids, corners with three equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, edges with three ErAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Ni–As bond lengths. In the seventh Ni+1.05+ site, Ni+1.05+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with six ErAs6 pentagonal pyramids, a cornercorner with one NiAs5 square pyramid, corners with six NiAs4 tetrahedra, edges with four ErAs6 pentagonal pyramids, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.34–2.39 Å. In the eighth Ni+1.05+ site, Ni+1.05+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ErAs6 pentagonal pyramids, corners with eleven NiAs4 tetrahedra, edges with three ErAs6 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 2.32–2.41 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Er3+ and five Ni+1.05+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Ni+1.05+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.05+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Er3+ and five Ni+1.05+ atoms. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Ni+1.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2NiAs2 by Materials Project

Er2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 2.90 Å. There are three shorter (2.87 Å) and three longer (3.04 Å) Er–As bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 3.13 Å. There are three shorter (2.90 Å) and three longer (2.99 Å) Er–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Er 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 Er and three equivalent Ni atoms. In the second As site, As is bonded to six Er atoms to form edge-sharing AsEr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2NiAs2 by Materials Project

Er2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 3.01 Å. There are three shorter (2.88 Å) and three longer (3.01 Å) Er–As bond lengths. Ni is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent As atoms. All Ni–As bond lengths are 2.35 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Ni atoms. In the second As site, As is bonded to six equivalent Er atoms to form edge-sharing AsEr6 octahedra.

36 MATERIALS SCIENCE↗