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DOE OSTI · 1265161

Materials Data on SrZrSe3 by Materials Project

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Abstract

SrZrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.45 Å. Zr4+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are a spread of Zr–Se bond distances ranging from 2.61–2.78 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Sr2+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Zr square pyramids.

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36 MATERIALS SCIENCEcrystal structureSe-Sr-ZrSrZrSe3

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2020-07-14. Materials Data on SrZrSe3 by Materials Project. https://doi.org/10.17188/1265161

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