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DOE OSTI · 1270210

Materials Data on Ag3SI by Materials Project

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Abstract

Ag3SI is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted linear geometry to two equivalent S2- and four equivalent I1- atoms. Both Ag–S bond lengths are 2.50 Å. All Ag–I bond lengths are 3.54 Å. S2- is bonded to six equivalent Ag1+ atoms to form SAg6 octahedra that share corners with six equivalent SAg6 octahedra and faces with eight equivalent IAg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded to twelve equivalent Ag1+ atoms to form IAg12 cuboctahedra that share corners with twelve equivalent IAg12 cuboctahedra, faces with six equivalent IAg12 cuboctahedra, and faces with eight equivalent SAg6 octahedra.

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36 MATERIALS SCIENCEAg-I-SAg3SIcrystal structure

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2020-07-16. Materials Data on Ag3SI by Materials Project. https://doi.org/10.17188/1270210

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