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DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten equivalent PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.83 Å. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.80 Å. Cu is bonded to eight equivalent Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with twelve equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen equivalent PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six equivalent CuSn4Pd8 cuboctahedra, and faces with eight equivalent PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.83 Å. Sn is bonded to eight equivalent Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with sixteen equivalent PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight equivalent PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdCu4Sn4Pd4 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.94 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdSn4Pd8 cuboctahedra, edges with eight CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Pd–Pd bond lengths. There are two shorter (2.80 Å) and two longer (2.85 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. Both Pd–Pd bond lengths are 2.97 Å. Both Pd–Cu bond lengths are 2.78 Å. All Pd–Sn bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu2Sn4Pd6 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight CuSn4Pd8 cuboctahedra. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.84 Å. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu2Sn4Pd6 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdSn4Pd8 cuboctahedra. All Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra. All Cu–Cu bond lengths are 2.81 Å. All Cu–Sn bond lengths are 2.84 Å. In the third Cu site, Cu is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.84 Å. Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdSn4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2CuSn ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Cu and one Sn atom. The Pd–Cu bond length is 2.47 Å. The Pd–Sn bond length is 2.43 Å. Cu is bonded in a linear geometry to two equivalent Pd atoms. Sn is bonded in a linear geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–Cu bond lengths are 2.76 Å. There are a spread of Pd–Sn bond distances ranging from 2.70–2.94 Å. In the second Pd site, Pd is bonded to six Pd, two equivalent Cu, and four Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.92 Å. Both Pd–Cu bond lengths are 2.80 Å. There are two shorter (2.77 Å) and two longer (2.87 Å) Pd–Sn bond lengths. Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with six equivalent CuCu2Sn4Pd6 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. There are two shorter (2.79 Å) and two longer (2.85 Å) Cu–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the second Sn site, Sn is bonded to four equivalent Pd and eight equivalent Cu atoms to form SnCu8Pd4 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with twenty-four PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent PdCu4Sn4Pd4 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight equivalent CuCu2Sn4Pd6 cuboctahedra. In the third Sn site, Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with sixteen equivalent CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Sn atoms. All Pd–Cu bond lengths are 2.74 Å. All Pd–Sn bond lengths are 2.74 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Sn2Pd by Materials Project

PdCu2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pd is bonded to six equivalent Cu and six equivalent Sn atoms to form face-sharing PdCu6Sn6 cuboctahedra. All Pd–Cu bond lengths are 2.78 Å. There are two shorter (3.02 Å) and four longer (3.03 Å) Pd–Sn bond lengths. Cu is bonded in a body-centered cubic geometry to three equivalent Pd and five equivalent Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.77 Å. Sn is bonded in a 8-coordinate geometry to three equivalent Pd and five equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with two equivalent CuSn4Pd8 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu3Sn4Pd5 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are two shorter (2.85 Å) and two longer (2.87 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded to four equivalent Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with six PdCu4Sn4Pd4 cuboctahedra, corners with six equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. There are two shorter (2.73 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded to five Pd, three Cu, and four Sn atoms to form distorted PdCu3Sn4Pd5 cuboctahedra that share corners with three equivalent CuCu2Sn4Pd6 cuboctahedra, corners with nine PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu4Sn4Pd4 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are one shorter (2.93 Å) and two longer (2.95 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.79–2.90 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded to four Pd, four equivalent Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with four CuSn4Pd8 cuboctahedra, corners with eight PdCu3Sn4Pd5 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with five CuSn4Pd8 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.86 Å) Pd–Pd bond lengths. All Pd–Cu bond lengths are 2.77 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share a cornercorner with one CuCu2Sn4Pd6 cuboctahedra, corners with eleven PdCu4Sn4Pd4 cuboctahedra, edges with six CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with ten PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Cu bond distances ranging from 2.81–2.85 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded to four Pd, four equivalent Cu, and four Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with two equivalent CuCu2Sn4Pd6 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.80 Å. All Pd–Cu bond lengths are 2.86 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded to five Pd, three Cu, and four Sn atoms to form distorted PdCu3Sn4Pd5 cuboctahedra that share corners with five PdCu4Sn4Pd4 cuboctahedra, corners with seven CuSn4Pd8 cuboctahedra, edges with four CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with five CuSn4Pd8 cuboctahedra, and faces with nine PdCu3Sn4Pd5 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. There are two shorter (2.76 Å) and one longer (2.83 Å) Pd–Cu bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded to four Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with three equivalent CuSn4Pd8 cuboctahedra, corners with nine PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.68–2.94 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu3Pd9 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent PdCu3Sn4Pd5 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu3Pd9 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.87 Å. In the third Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with six PdCu4Sn4Pd4 cuboctahedra, corners with six CuSn4Pd8 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu3Sn4Pd5 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.90 Å. In the fourth Cu site, Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with six equivalent PdCu3Sn4Pd5 cuboctahedra, corners with six CuSn4Pd8 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu8Pd4 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu3Sn4Pd5 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are two shorter (2.80 Å) and two longer (2.89 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form CuCu2Sn4Pd6 cuboctahedra that share corners with two equivalent CuCu2Sn4Pd6 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four SnCu8Pd4 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu3Sn4Pd5 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded to eight Pd and four Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with five equivalent CuSn4Pd8 cuboctahedra, corners with seven PdCu4Sn4Pd4 cuboctahedra, edges with six CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with ten PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are a spread of Cu–Sn bond distances ranging from 2.80–2.86 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the second Sn site, Sn is bonded to nine Pd and three Cu atoms to form SnCu3Pd9 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with ten CuSn4Pd8 cuboctahedra, edges with fourteen PdCu4Sn4Pd4 cuboctahedra, faces with three CuSn4Pd8 cuboctahedra, faces with six SnCu3Pd9 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. In the third Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the fourth Sn site, Sn is bonded to four equivalent Pd and eight Cu atoms to form SnCu8Pd4 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with twenty-four PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent PdCu4Sn4Pd4 cuboctahedra, faces with six SnCu8Pd4 cuboctahedra, and faces with eight CuCu2Sn4Pd6 cuboctahedra. In the fifth Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu8Pd4 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six SnCu3Pd9 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the sixth Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight CuCu2Sn4Pd6 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. All Pd–Cu bond lengths are 2.70 Å. All Pd–Sn bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Sn bond lengths are 2.81 Å. Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight equivalent CuCu4Sn4Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.82 Å. All Cu–Sn bond lengths are 2.83 Å. Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗