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DOE OSTI · 1688956

Materials Data on SrTi(OF3)2 by Materials Project

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Abstract

SrTi(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to three O and five F atoms. There are a spread of Sr–O bond distances ranging from 2.85–2.99 Å. There are a spread of Sr–F bond distances ranging from 2.39–2.46 Å. Ti is bonded in an octahedral geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.86–1.93 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Sr atoms. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a linear geometry to one Sr and one Ti atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Sr and one Ti atom.

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36 MATERIALS SCIENCEcrystal structureF-O-Sr-TiSrTi(OF3)2

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2020-04-29. Materials Data on SrTi(OF3)2 by Materials Project. https://doi.org/10.17188/1688956

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36 MATERIALS SCIENCE↗