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DOE OSTI · 1308023

Materials Data on Sr4As2O by Materials Project

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Abstract

Sr4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are one shorter (3.13 Å) and four longer (3.51 Å) Sr–As bond lengths. The Sr–O bond length is 2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Sr–As bond lengths are 3.31 Å. Both Sr–O bond lengths are 2.44 Å. As3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEAs-O-Srcrystal structureSr4As2O

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2020-07-15. Materials Data on Sr4As2O by Materials Project. https://doi.org/10.17188/1308023

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