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DOE OSTI · 1316584

Materials Data on Ca3SnH2 by Materials Project

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Abstract

Ca3SnH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Sn and four equivalent H atoms. Both Ca–Sn bond lengths are 3.47 Å. All Ca–H bond lengths are 2.26 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to three equivalent Sn and two equivalent H atoms. There are two shorter (3.32 Å) and one longer (3.46 Å) Ca–Sn bond lengths. Both Ca–H bond lengths are 2.24 Å. Sn is bonded in a 8-coordinate geometry to eight Ca atoms. H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra.

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36 MATERIALS SCIENCECa-H-SnCa3SnH2crystal structure

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2020-07-16. Materials Data on Ca3SnH2 by Materials Project. https://doi.org/10.17188/1316584

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