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DOE OSTI2020

Materials Data on ErNiSb by Materials Project

ErNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Er–Ni bond lengths are 2.73 Å. All Er–Sb bond lengths are 3.16 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.73 Å. Sb is bonded in a distorted q6 geometry to six equivalent Er and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Ni2Sb by Materials Project

Er5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted ErNi4Sb2 octahedra that share corners with six equivalent ErNi4Sb2 octahedra, corners with sixteen equivalent ErNi3Sb2 trigonal bipyramids, and faces with eight equivalent ErNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–53°. All Er–Ni bond lengths are 2.97 Å. Both Er–Sb bond lengths are 3.35 Å. In the second Er site, Er is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted ErNi3Sb2 trigonal bipyramids that share corners with four equivalent ErNi4Sb2 octahedra, corners with twelve equivalent ErNi3Sb2 trigonal bipyramids, edges with seven equivalent ErNi3Sb2 trigonal bipyramids, faces with two equivalent ErNi4Sb2 octahedra, and a faceface with one ErNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.84 Å) and one longer (2.93 Å) Er–Ni bond lengths. Both Er–Sb bond lengths are 3.21 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.70 Å. Sb is bonded in a 10-coordinate geometry to ten Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10NiSb5 by Materials Project

Er10NiSb5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.88 Å. There are a spread of Er–Sb bond distances ranging from 3.02–3.48 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.77 Å. There are a spread of Er–Sb bond distances ranging from 3.16–3.45 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Er–Sb bond distances ranging from 3.02–3.46 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.72 Å. There are two shorter (3.21 Å) and two longer (3.23 Å) Er–Sb bond lengths. In the fifth Er site, Er is bonded to five Sb atoms to form distorted ErSb5 square pyramids that share a cornercorner with one ErSb5 trigonal bipyramid, edges with two equivalent ErNiSb4 square pyramids, and edges with two equivalent ErSb5 trigonal bipyramids. There are a spread of Er–Sb bond distances ranging from 3.08–3.12 Å. In the sixth Er site, Er is bonded to one Ni and four Sb atoms to form a mixture of distorted corner and edge-sharing ErNiSb4 square pyramids. The Er–Ni bond length is 2.87 Å. There are two shorter (3.14 Å) and two longer (3.15 Å) Er–Sb bond lengths. In the seventh Er site, Er is bonded to five Sb atoms to form a mixture of distorted corner and edge-sharing ErSb5 trigonal bipyramids. There are a spread of Er–Sb bond distances ranging from 2.97–3.24 Å. In the eighth Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.77 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Er–Sb bond lengths. Ni is bonded in a 7-coordinate geometry to seven Er atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(NiSb)2 by Materials Project

Er(NiSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.28 Å) and four longer (3.45 Å) Er–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.54 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.46 Å) and four longer (2.54 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Er3+ and four equivalent Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Er3+ and five Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗