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DOE OSTI · 1720011

Materials Data on Ca3Pd2 by Materials Project

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Abstract

Ca3Pd2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in an octahedral geometry to six equivalent Pd atoms. All Ca–Pd bond lengths are 3.09 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are three shorter (2.95 Å) and three longer (3.14 Å) Ca–Pd bond lengths. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.42 Å. Pd is bonded in a 9-coordinate geometry to eight Ca and one Pd atom. The Pd–Pd bond length is 2.88 Å.

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36 MATERIALS SCIENCECa-PdCa3Pd2crystal structure

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2020-05-02. Materials Data on Ca3Pd2 by Materials Project. https://doi.org/10.17188/1720011

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