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DOE OSTI · 1263598

Materials Data on Ca4P2O by Materials Project

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Abstract

Ca4P2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five equivalent P3- and one O2- atom. There are one shorter (2.87 Å) and four longer (3.24 Å) Ca–P bond lengths. The Ca–O bond length is 2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent P3- and two equivalent O2- atoms. All Ca–P bond lengths are 3.05 Å. Both Ca–O bond lengths are 2.26 Å. P3- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCECa-O-PCa4P2Ocrystal structure

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2020-07-16. Materials Data on Ca4P2O by Materials Project. https://doi.org/10.17188/1263598

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