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DOE OSTI2020

Materials Data on Pr2(NiAs)3 by Materials Project

Pr2(NiAs)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pr2(NiAs)3 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. In the second Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the third Ni1+ site, Ni1+ is bonded in a linear geometry to two As3- atoms. Both Ni–As bond lengths are 2.21 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a linear geometry to one Pr3+ and one Ni1+ atom. In the second As3- site, As3- is bonded in a linear geometry to one Pr3+ and one Ni1+ atom. In the third As3- site, As3- is bonded in a linear geometry to two Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ambient and High Pressure CuNiSb 2 : Metal-Ordered and Metal-Disordered NiAs-Type Derivative Pnictides

The mineral Zlatogorite, CuNiSb 2 , was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb 2 -AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb 2 -AP crystallizes in the NiAs-derived structure ( P 3 m 1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb 6 and CuSb 6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure ( P 6 3 / mm c, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb 2 -AP. The magnetic measurement indicates that CuNiSb 2 -AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb 2 -AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb 2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb 2 -8 GPa) was prepared by pressing CuNiSb 2 -AP at 700 °C and 8 GPa. However, the structures of single crystal and CuNiSb 2 -8 GPa are best fit with a disordered metal structure in the P 3 m 1 space group, corroborated by transmission electron microscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Nd(NiAs)2 by Materials Project

Nd(NiAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.18 Å) and four longer (3.19 Å) Nd–As 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 As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.43 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. All Ni–As bond lengths are 2.39 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Nd3+ and five Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiAs by Materials Project

NiAs is Caswellsilverite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge and corner-sharing NiAs6 pentagonal pyramids. All Ni–As bond lengths are 2.48 Å. As3- is bonded to six equivalent Ni3+ atoms to form a mixture of face, edge, and corner-sharing AsNi6 octahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiAs)2 by Materials Project

Ca(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ca–As bond lengths are 3.17 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ni2+, and one As3- atom. The As–As bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(NiAs)2 by Materials Project

Nd(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Nd–As bond lengths are 3.19 Å. Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Ni+1.50+, and one As3- atom. The As–As bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(NiAs)2 by Materials Project

Sm(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Sm–As bond lengths are 3.16 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Ni2+, and one As3- atom. The As–As bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(NiAs)2 by Materials Project

Gd(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Gd–As bond lengths are 3.14 Å. Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Ni+1.50+, and one As3- atom. The As–As bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiAs by Materials Project

NiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing NiAs6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–As bond lengths are 2.45 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(NiAs)2 by Materials Project

Eu(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Eu–As bond lengths are 3.20 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Ni2+, and one As3- atom. The As–As bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NiAs)2 by Materials Project

Fe(NiAs)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with four equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, edges with two equivalent FeAs5 square pyramids, and edges with six NiAs4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.53 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 square pyramids that share corners with five equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with six NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Fe–As bond distances ranging from 2.48–2.55 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.28–2.33 Å. In the second Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.29–2.33 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Fe2+ and six Ni2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to one Fe2+ and six Ni2+ atoms. In the third As3- site, As3- is bonded in a distorted hexagonal planar geometry to three Fe2+ and three Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2(NiAs)3 by Materials Project

Hf2(NiAs)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to five Ni and six As atoms. There are a spread of Hf–Ni bond distances ranging from 2.85–3.11 Å. There are a spread of Hf–As bond distances ranging from 2.69–2.83 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are a spread of Hf–Ni bond distances ranging from 3.02–3.36 Å. There are a spread of Hf–As bond distances ranging from 2.82–2.95 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four As atoms to form distorted face-sharing NiHf5As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.34–2.40 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four As atoms. There are a spread of Ni–As bond distances ranging from 2.31–2.35 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to five Hf and four As atoms. There are a spread of Ni–As bond distances ranging from 2.37–2.43 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Hf and six Ni atoms. In the second As site, As is bonded in a 8-coordinate geometry to four Hf and four Ni atoms. In the third As site, As is bonded in a 7-coordinate geometry to five Hf and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(NiAs)2 by Materials Project

Sm(NiAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Sm–As bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.42 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.35 Å) and four longer (2.39 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(NiAs)2 by Materials Project

U(NiAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) U–As 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 As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.41 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.30 Å) and four longer (2.35 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent U3+ and four equivalent Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four equivalent U3+ and five Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tunable structural and magnetic properties of NiAs-type Mn x Sb (1.00≤x≤1.30) compounds

Mn-based alloys can exhibit a variety of magnetic properties related to their tunable exchange interactions. Here, structural and magnetic properties of hexagonal NiAs-type Mn x Sb (1.00≤x≤1.30) compounds are studied with a combination of X-ray diffraction, neutron diffraction, and magnetic measurements. It is found that the magnetization, Curie temperature, and magnetocrystalline anisotropy of Mn x Sb compounds can be tuned by controlling Mn concentration and doping at interstitial (2d) sites. With increasing Mn concentration, magnetic moments of Mn atoms decrease and deviate gradually from the ab-plane to the c-axis for 1.20≤x≤1.22 at room temperature, which leads to a decrease of the Curie temperature T c and the spin reorientation temperature T SR . By doping with nonmagnetic elements, a substantial room-temperature magnetocaloric effect without magnetic hysteresis was achieved for Mn 1.12 Zr 0.1 Sb compound, which is highly beneficial to the practical magnetic refrigeration application.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(NiAs)2 by Materials Project

LaNi2As2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.22 Å) and four longer (3.23 Å) La–As bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.41 Å) and one longer (2.43 Å) Ni–As bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.46 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(NiAs)2 by Materials Project

CeNi2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ce–As bond lengths are 3.19 Å. Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Ni+1.50+, and one As3- atom. The As–As bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NiAs)2 by Materials Project

SrNi2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Sr–As bond lengths are 3.28 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.38 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗