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All sourcesNASA NTRSDOE OSTI
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 Cu2Sb by Materials Project

Cu2Sb crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.73 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five equivalent Sb3- atoms to form a mixture of distorted corner and edge-sharing CuSb5 square pyramids. There are one shorter (2.66 Å) and four longer (2.84 Å) Cu–Sb bond lengths. Sb3- is bonded in a 9-coordinate geometry to nine Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Sb by Materials Project

Cu3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six equivalent Sb3- atoms to form distorted CuSb6 octahedra that share corners with six equivalent CuSb6 octahedra, corners with twenty-four equivalent CuSb4 tetrahedra, edges with twelve equivalent CuSb6 octahedra, and faces with eight equivalent CuSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Sb bond lengths are 3.11 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with twelve equivalent CuSb6 octahedra, corners with sixteen equivalent CuSb4 tetrahedra, edges with six equivalent CuSb4 tetrahedra, and faces with four equivalent CuSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–Sb bond lengths are 2.70 Å. Sb3- is bonded in a distorted body-centered cubic geometry to fourteen Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu10Sb3 by Materials Project

Cu10Sb3 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form CuCu9Sb3 cuboctahedra that share corners with six equivalent SbCu12 cuboctahedra, corners with twelve CuCu8Sb4 cuboctahedra, edges with six equivalent SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with three equivalent SbCu12 cuboctahedra, and faces with seventeen CuCu9Sb3 cuboctahedra. There are six shorter (2.61 Å) and three longer (2.80 Å) Cu–Cu bond lengths. All Cu–Sb bond lengths are 2.76 Å. In the second Cu site, Cu is bonded to eight Cu and four equivalent Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu9Sb3 cuboctahedra, edges with five equivalent SbCu12 cuboctahedra, edges with thirteen CuCu8Sb4 cuboctahedra, faces with four equivalent SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–3.04 Å. There are a spread of Cu–Sb bond distances ranging from 2.78–2.83 Å. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu9Sb3 cuboctahedra, edges with three equivalent SbCu12 cuboctahedra, edges with fifteen CuCu8Sb4 cuboctahedra, faces with four equivalent SbCu12 cuboctahedra, and faces with sixteen CuCu9Sb3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.88 Å. There are a spread of Cu–Sb bond distances ranging from 2.72–2.82 Å. In the fourth Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu9Sb3 cuboctahedra, faces with five equivalent SbCu12 cuboctahedra, and faces with fifteen CuCu9Sb3 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. There are two shorter (2.75 Å) and one longer (2.90 Å) Cu–Sb bond lengths. Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share corners with two equivalent SbCu12 cuboctahedra, corners with sixteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu9Sb3 cuboctahedra, faces with six equivalent SbCu12 cuboctahedra, and faces with fourteen CuCu9Sb3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Sb by Materials Project

Cu3Sb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb3- atoms. There are two shorter (2.76 Å) and two longer (2.83 Å) Cu–Sb bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. There are a spread of Cu–Sb bond distances ranging from 2.75–2.89 Å. Sb3- is bonded to twelve Cu1+ atoms to form a mixture of face, edge, and corner-sharing SbCu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11Sb3 by Materials Project

Cu11Sb3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with eight equivalent SbCu12 cuboctahedra, corners with ten CuCu8Sb4 cuboctahedra, edges with eighteen CuCu8Sb4 cuboctahedra, faces with six SbCu12 cuboctahedra, and faces with fourteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.99 Å. There are two shorter (2.78 Å) and two longer (2.81 Å) Cu–Sb bond lengths. In the second Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu8Sb4 cuboctahedra, edges with four SbCu12 cuboctahedra, edges with fourteen CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.81 Å. There are a spread of Cu–Sb bond distances ranging from 2.73–2.83 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with eight equivalent SbCu12 cuboctahedra, corners with ten CuCu8Sb4 cuboctahedra, edges with two equivalent SbCu12 cuboctahedra, edges with sixteen CuCu8Sb4 cuboctahedra, faces with three equivalent SbCu12 cuboctahedra, and faces with seventeen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.78 Å. There are a spread of Cu–Sb bond distances ranging from 2.70–2.75 Å. In the fourth Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.99 Å. There are a spread of Cu–Sb bond distances ranging from 2.73–2.84 Å. In the fifth Cu site, Cu is bonded to ten Cu and two equivalent Sb atoms to form distorted CuCu10Sb2 cuboctahedra that share a cornercorner with one SbCu12 cuboctahedra, corners with seventeen CuCu9Sb3 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with four equivalent SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.97 Å. Both Cu–Sb bond lengths are 2.74 Å. In the sixth Cu site, Cu is bonded to nine Cu and three Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with two equivalent SbCu12 cuboctahedra, edges with sixteen CuCu8Sb4 cuboctahedra, faces with five SbCu12 cuboctahedra, and faces with fifteen CuCu8Sb4 cuboctahedra. There are two shorter (2.76 Å) and one longer (2.85 Å) Cu–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share corners with eighteen CuCu9Sb3 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with six SbCu12 cuboctahedra, and faces with fourteen CuCu8Sb4 cuboctahedra. In the second Sb site, Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share a cornercorner with one SbCu12 cuboctahedra, corners with seventeen CuCu8Sb4 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Sb by Materials Project

Cu3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.76 Å. Sb3- is bonded to twelve equivalent Cu1+ atoms to form a mixture of face and corner-sharing SbCu12 cuboctahedra.

36 MATERIALS SCIENCE↗