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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr4I6O by Materials Project

Sr4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Sr–O bond length is 2.45 Å. There are a spread of Sr–I bond distances ranging from 3.34–3.63 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Sr–O bond length is 2.41 Å. There are three shorter (3.47 Å) and three longer (3.63 Å) Sr–I bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2I2O by Materials Project

Sr2OI2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sr2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and five equivalent I1- atoms. Both Sr–O bond lengths are 2.40 Å. There are a spread of Sr–I bond distances ranging from 3.43–3.75 Å. O2- is bonded to four equivalent Sr2+ atoms to form distorted edge-sharing OSr4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(IO3)2 by Materials Project

Sr(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Sr(IO3)2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded to seven O2- atoms to form distorted corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.50–2.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O by Materials Project

SrOI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to two equivalent O and seven I atoms. Both Sr–O bond lengths are 2.48 Å. There are a spread of Sr–I bond distances ranging from 3.42–4.05 Å. O is bonded in a 4-coordinate geometry to two equivalent Sr and two I atoms. There are one shorter (2.68 Å) and one longer (2.72 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to three equivalent Sr and one O atom. In the second I site, I is bonded in a 2-coordinate geometry to four equivalent Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O7 by Materials Project

SrO7I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one Sr atom. I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗