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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni3Sn by Materials Project

Ni3Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen equivalent NiNi8Sn4 cuboctahedra, edges with six equivalent SnNi12 cuboctahedra, edges with twelve equivalent NiNi8Sn4 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with sixteen equivalent NiNi8Sn4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.76 Å. All Ni–Sn bond lengths are 2.65 Å. Sn is bonded to twelve equivalent Ni atoms to form SnNi12 cuboctahedra that share corners with six equivalent SnNi12 cuboctahedra, corners with twelve equivalent NiNi8Sn4 cuboctahedra, edges with eighteen equivalent NiNi8Sn4 cuboctahedra, faces with eight equivalent SnNi12 cuboctahedra, and faces with twelve equivalent NiNi8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Sn by Materials Project

Ni3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with twelve equivalent NiNi8Sn4 cuboctahedra, edges with eight equivalent SnNi12 cuboctahedra, edges with sixteen equivalent NiNi8Sn4 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen equivalent NiNi8Sn4 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. All Ni–Sn bond lengths are 2.63 Å. Sn is bonded to twelve equivalent Ni atoms to form SnNi12 cuboctahedra that share corners with twelve equivalent SnNi12 cuboctahedra, edges with twenty-four equivalent NiNi8Sn4 cuboctahedra, faces with six equivalent SnNi12 cuboctahedra, and faces with twelve equivalent NiNi8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Sn by Materials Project

Ni3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m 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 eight equivalent Ni and six equivalent Sn atoms. All Ni–Ni bond lengths are 2.56 Å. All Ni–Sn bond lengths are 2.96 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.56 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Sn(PO4)4 by Materials Project

Ni3Sn(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 1.97–2.16 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–O bond distances ranging from 1.97–2.20 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 1.96–2.15 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three NiO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three NiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, corners with two equivalent SnO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni+2.67+, one Sn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni+2.67+, one Sn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Sn by Materials Project

Ni3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn 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 Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn4 cuboctahedra, edges with six equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn4 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with sixteen NiNi8Sn4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.76 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.64 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, corners with ten NiNi8Sn4 cuboctahedra, edges with eighteen NiNi8Sn4 cuboctahedra, faces with six equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ni–Sn bond lengths. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with two equivalent SnNi12 cuboctahedra, corners with sixteen NiNi8Sn4 cuboctahedra, edges with six equivalent SnNi12 cuboctahedra, edges with twelve equivalent NiNi8Sn4 cuboctahedra, faces with six equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗