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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3AlO4F by Materials Project

Sr3AlO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.47 Å) and four longer (2.71 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.54 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.87 Å. Both Sr–F bond lengths are 2.82 Å. Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. F1- is bonded to six Sr2+ atoms to form corner-sharing FSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl(OF2)2 by Materials Project

SrAl(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. There are one shorter (2.69 Å) and one longer (2.71 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.44–2.67 Å. Al is bonded in a 6-coordinate geometry to two equivalent O and four F atoms. There are one shorter (1.96 Å) and one longer (2.09 Å) Al–O bond lengths. There are a spread of Al–F bond distances ranging from 1.73–1.83 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Al atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two equivalent Sr and one Al atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Sr and one Al atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl(OF2)2 by Materials Project

SrAl(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.76 Å) and one longer (2.84 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.46–2.70 Å. Al is bonded to two equivalent O and four F atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.75–1.82 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Al atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom.

36 MATERIALS SCIENCE↗