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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuNi3(CO3)8 by Materials Project

NiCu(CO2)8(NiO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NiO4 clusters and one NiCu(CO2)8 sheet oriented in the (0, 1, 0) direction. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four equivalent O atoms. All Ni–O bond lengths are 1.73 Å. O is bonded in a single-bond geometry to one Ni atom. In the NiCu(CO2)8 sheet, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.11–2.33 Å. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.13–2.37 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the fourth C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the fifth O site, O is bonded in a single-bond geometry to one C atom. In the sixth O site, O is bonded in a single-bond geometry to one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi3 by Materials Project

Ni3Cu is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to six Ni and two equivalent Cu atoms. There are two shorter (2.39 Å) and four longer (2.43 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ni atoms. All Ni–Ni bond lengths are 2.43 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4(CuNi3)3 by Materials Project

Ta4(Ni3Cu)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to nine Ni and three Cu atoms to form TaCu3Ni9 cuboctahedra that share corners with two equivalent TaCu3Ni9 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with five CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with nine NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.54–2.65 Å. There are one shorter (2.65 Å) and two longer (2.67 Å) Ta–Cu bond lengths. In the second Ta site, Ta is bonded to eight Ni and four Cu atoms to form TaCu4Ni8 cuboctahedra that share corners with two equivalent TaCu2Ni10 cuboctahedra, corners with eight equivalent NiTa4Cu4Ni4 cuboctahedra, corners with eight equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, faces with six CuTa4Ni8 cuboctahedra, and faces with eight NiTa4Cu4Ni4 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.57–2.63 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Ta–Cu bond lengths. In the third Ta site, Ta is bonded to ten Ni and two equivalent Cu atoms to form TaCu2Ni10 cuboctahedra that share corners with two equivalent TaCu4Ni8 cuboctahedra, corners with eight equivalent NiTa4Cu2Ni6 cuboctahedra, corners with eight equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.53–2.64 Å. Both Ta–Cu bond lengths are 2.60 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent CuTa4Ni8 cuboctahedra, corners with eight equivalent TaCu3Ni9 cuboctahedra, corners with eight equivalent NiTa4Cu2Ni6 cuboctahedra, edges with four equivalent CuTa4Ni8 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four equivalent CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with ten NiTa4Ni8 cuboctahedra. There are two shorter (2.53 Å) and six longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Cu atoms to form distorted NiTa4Cu2Ni6 cuboctahedra that share corners with four equivalent TaCu3Ni9 cuboctahedra, corners with fourteen NiTa4Cu2Ni6 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with six NiTa4Cu2Ni6 cuboctahedra, edges with six CuTa4Ni8 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. Both Ni–Cu bond lengths are 2.62 Å. In the third Ni site, Ni is bonded to four Ta, four Ni, and four Cu atoms to form distorted NiTa4Cu4Ni4 cuboctahedra that share corners with four equivalent TaCu3Ni9 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, and faces with twelve NiTa4Cu2Ni6 cuboctahedra. There are one shorter (2.59 Å) and two longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.52–2.66 Å. In the fourth Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Cu atoms to form distorted NiTa4Cu2Ni6 cuboctahedra that share corners with four equivalent TaCu2Ni10 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. There are one shorter (2.50 Å) and one longer (2.68 Å) Ni–Cu bond lengths. In the fifth Ni site, Ni is bonded to four Ta, four Ni, and four Cu atoms to form distorted NiTa4Cu4Ni4 cuboctahedra that share corners with four equivalent TaCu4Ni8 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, and faces with twelve NiTa4Cu2Ni6 cuboctahedra. The Ni–Ni bond length is 2.62 Å. There are a spread of Ni–Cu bond distances ranging from 2.51–2.65 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four Ta and eight Ni atoms to form distorted CuTa4Ni8 cuboctahedra that share corners with two equivalent CuTa4Ni8 cuboctahedra, corners with eight TaCu4Ni8 cuboctahedra, corners with eight NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with ten NiTa4Ni8 cuboctahedra. In the second Cu site, Cu is bonded to four Ta and eight Ni atoms to form CuTa4Ni8 cuboctahedra that share corners with eight equivalent TaCu3Ni9 cuboctahedra, corners with ten NiTa4Cu4Ni4 cuboctahedra, edges with six CuTa4Ni8 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, faces with six CuTa4Ni8 cuboctahedra, and faces with eight NiTa4Cu4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi3(SnS4)2 by Materials Project

Ni3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. All Ni–S bond lengths are 2.24 Å. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.31–2.42 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. All Cu–S bond lengths are 2.29 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent NiS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ni2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+, one Cu2+, and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni2+, one Cu2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi3 by Materials Project

Ni3Cu is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve equivalent NiCu4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.50 Å) Ni–Ni bond lengths. All Ni–Cu bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with four equivalent NiCu4Ni8 cuboctahedra, corners with eight equivalent CuNi12 cuboctahedra, edges with twenty-four NiCu4Ni8 cuboctahedra, faces with six equivalent CuNi12 cuboctahedra, and faces with twelve NiCu4Ni8 cuboctahedra. All Ni–Cu bond lengths are 2.50 Å. Cu is bonded to twelve Ni atoms to form CuNi12 cuboctahedra that share corners with four equivalent CuNi12 cuboctahedra, corners with eight equivalent NiCu4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen equivalent NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗