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DOE OSTI2020

Materials Data on Ca3Au4 by Materials Project

Ca3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra. In the second Au site, Au is bonded in a 10-coordinate geometry to seven equivalent Ca and three equivalent Au atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) Au–Au bond lengths. In the third Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaAu by Materials Project

CaAu crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.16 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Ca atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3Au by Materials Project

Ca3Au is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.46 Å. In the second Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Au atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Ca–Au bond lengths. Au is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca5Au2 by Materials Project

Ca5Au2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.24 Å. In the second Ca site, Ca is bonded to four equivalent Au atoms to form distorted edge-sharing CaAu4 tetrahedra. There are two shorter (3.11 Å) and two longer (3.12 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.00–3.62 Å. Au is bonded in a 7-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca5Au3 by Materials Project

Ca5Au3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Au atoms to form a mixture of distorted face, edge, and corner-sharing CaAu5 trigonal bipyramids. There are a spread of Ca–Au bond distances ranging from 3.07–3.31 Å. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to six Au atoms. There are four shorter (3.09 Å) and two longer (3.66 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaAu2 by Materials Project

CaAu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve equivalent Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.22–3.48 Å. Au1- is bonded in a 10-coordinate geometry to six equivalent Ca2+ and four equivalent Au1- atoms. There are a spread of Au–Au bond distances ranging from 2.74–3.02 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaAu5 by Materials Project

CaAu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to sixteen Au+0.40- atoms. There are twelve shorter (3.27 Å) and four longer (3.42 Å) Ca–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded to three equivalent Ca2+ and nine Au+0.40- atoms to form distorted AuCa3Au9 cuboctahedra that share corners with eighteen equivalent AuCa3Au9 cuboctahedra, corners with three equivalent AuCa4Au12 tetrahedra, edges with six equivalent AuCa3Au9 cuboctahedra, faces with eighteen equivalent AuCa3Au9 cuboctahedra, and faces with seven equivalent AuCa4Au12 tetrahedra. There are a spread of Au–Au bond distances ranging from 2.78–3.27 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Ca2+ and twelve equivalent Au+0.40- atoms to form distorted AuCa4Au12 tetrahedra that share corners with twelve equivalent AuCa3Au9 cuboctahedra, faces with twenty-eight equivalent AuCa3Au9 cuboctahedra, and faces with twelve equivalent AuCa4Au12 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca5Au4 by Materials Project

Ca5Au4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Au atoms to form distorted CaAu7 pentagonal bipyramids that share corners with four equivalent CaAu6 octahedra, corners with six equivalent CaAu7 pentagonal bipyramids, corners with five equivalent CaAu6 pentagonal pyramids, edges with three equivalent CaAu7 pentagonal bipyramids, edges with two equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, faces with two equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ca–Au bond distances ranging from 3.15–3.54 Å. In the second Ca site, Ca is bonded to six Au atoms to form distorted CaAu6 pentagonal pyramids that share corners with three equivalent CaAu6 octahedra, corners with five equivalent CaAu7 pentagonal bipyramids, corners with four equivalent CaAu6 pentagonal pyramids, edges with two equivalent CaAu7 pentagonal bipyramids, edges with four equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, and faces with four equivalent CaAu7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ca–Au bond distances ranging from 2.99–3.11 Å. In the third Ca site, Ca is bonded to six Au atoms to form CaAu6 octahedra that share corners with four equivalent CaAu6 octahedra, corners with eight equivalent CaAu7 pentagonal bipyramids, corners with six equivalent CaAu6 pentagonal pyramids, faces with four equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ca–Au bond distances ranging from 3.11–3.20 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to eight Ca and one Au atom. The Au–Au bond length is 2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗