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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3Zn by Materials Project

Ca3Zn crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ca3Zn sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted L-shaped geometry to two equivalent Zn atoms. Both Ca–Zn bond lengths are 3.13 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Zn atoms. There are two shorter (3.16 Å) and one longer (3.44 Å) Ca–Zn bond lengths. Zn is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Zn by Materials Project

Ca3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to eight equivalent Ca and four equivalent Zn atoms. All Ca–Ca bond lengths are 3.64 Å. All Ca–Zn bond lengths are 3.55 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Zn atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with ten equivalent CaCa8Zn4 cuboctahedra. All Ca–Ca bond lengths are 3.55 Å. All Ca–Zn bond lengths are 3.64 Å. Zn is bonded to twelve Ca atoms to form ZnCa12 cuboctahedra that share corners with four equivalent ZnCa12 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, edges with sixteen equivalent CaCa8Zn4 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with eight equivalent CaCa8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Zn by Materials Project

Ca3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.45 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing CaCa4Zn4 tetrahedra. All Ca–Zn bond lengths are 3.45 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Zn by Materials Project

Ca3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Zn atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, edges with sixteen equivalent CaCa8Zn4 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with fourteen equivalent CaCa8Zn4 cuboctahedra. All Ca–Ca bond lengths are 3.59 Å. All Ca–Zn bond lengths are 3.59 Å. Zn is bonded to twelve equivalent Ca atoms to form ZnCa12 cuboctahedra that share corners with twelve equivalent ZnCa12 cuboctahedra, edges with twenty-four equivalent CaCa8Zn4 cuboctahedra, faces with six equivalent ZnCa12 cuboctahedra, and faces with twelve equivalent CaCa8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗