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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 monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. There are three inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(IO3)2 by Materials Project

Sr(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three 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 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 Sr(IO3)2 by Materials Project

Sr(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. There are six inequivalent O2- sites. In the first 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 1.83 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar 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↗
DOE OSTI2020

Materials Data on SrI2O by Materials Project

SrOI2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.47–3.77 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.78 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.82 Å. In the fourth Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. There are eight inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.33 Å. In the second I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.34 Å. In the third I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.34 Å. In the fourth I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.34 Å. In the fifth I site, I is bonded in a distorted single-bond geometry to one O and one I atom. In the sixth I site, I is bonded in a distorted single-bond geometry to one O and one I atom. In the seventh I site, I is bonded in a distorted single-bond geometry to one O and one I atom. In the eighth I site, I is bonded in a distorted single-bond geometry to one O and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O15 by Materials Project

SrO11I2(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four oxygen molecules and one SrO11I2 sheet oriented in the (0, 1, 0) direction. In the SrO11I2 sheet, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.74 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a linear geometry to one Sr and one I atom. The O–I bond length is 1.80 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the fifth O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a distorted linear geometry to one Sr and one I atom. The O–I bond length is 1.88 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. There are two inequivalent I sites. In the first I site, I is bonded in a tetrahedral geometry to four O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrI2O15 by Materials Project

SrO15I2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SrO15I2 ribbon oriented in the (1, 0, 0) direction. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.85 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a water-like geometry to one Sr and one I atom. The O–I bond length is 1.90 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.80 Å. The O–I bond length is 1.96 Å. In the eighth O site, O is bonded in an L-shaped geometry to one Sr and one I atom. The O–I bond length is 1.92 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.89 Å. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the twelfth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one I atom. The O–I bond length is 1.84 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(IO)2 by Materials Project

Sr(OI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to four O and four I atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.53 Å. There are a spread of Sr–I bond distances ranging from 3.43–3.71 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to four O and five I atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.53 Å. There are a spread of Sr–I bond distances ranging from 3.47–3.83 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to four O and four I atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.53 Å. There are a spread of Sr–I bond distances ranging from 3.43–3.70 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to four O and five I atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.53 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.85 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.37 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. There are eight inequivalent I sites. In the first I site, I is bonded in a distorted water-like geometry to two Sr and one I atom. The I–I bond length is 3.31 Å. In the second I site, I is bonded in a 2-coordinate geometry to three Sr and one I atom. The I–I bond length is 3.27 Å. In the third I site, I is bonded in a distorted water-like geometry to two Sr and one I atom. The I–I bond length is 3.28 Å. In the fourth I site, I is bonded in a 2-coordinate geometry to three Sr and one I atom. The I–I bond length is 3.30 Å. In the fifth I site, I is bonded in a distorted rectangular see-saw-like geometry to two Sr and two I atoms. The I–I bond length is 2.88 Å. In the sixth I site, I is bonded in a 4-coordinate geometry to two Sr and two I atoms. The I–I bond length is 2.88 Å. In the seventh I site, I is bonded in a distorted rectangular see-saw-like geometry to two Sr and two I atoms. In the eighth I site, I is bonded in a 4-coordinate geometry to two Sr and two I atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(IO6)2 by Materials Project

Sr5(O6I)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.93 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the fourth Sr site, Sr is bonded to six equivalent O atoms to form distorted SrO6 pentagonal pyramids that share edges with three equivalent IO6 octahedra. All Sr–O bond lengths are 2.45 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded to three Sr and one I atom to form a mixture of corner and edge-sharing OSr3I tetrahedra. The O–I bond length is 1.92 Å. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.93 Å. There are three inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six equivalent O atoms. In the third I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one SrO6 pentagonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(IO)2 by Materials Project

Sr(OI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four O and three I atoms to form distorted edge-sharing SrI3O4 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.50 Å. There are a spread of Sr–I bond distances ranging from 3.35–3.51 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to four O and five I atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.72 Å. There are a spread of Sr–I bond distances ranging from 3.40–4.02 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to four O and four I atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.70 Å. There are a spread of Sr–I bond distances ranging from 3.43–3.65 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to four O and four I atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.52 Å. There are a spread of Sr–I bond distances ranging from 3.31–3.94 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a T-shaped geometry to two equivalent Sr and one O atom. The O–O bond length is 1.40 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Sr and one O atom. The O–O bond length is 1.42 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one O, and one I atom. The O–I bond length is 2.36 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one O, and one I atom. The O–I bond length is 2.34 Å. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Sr and one O atom. There are eight inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to three Sr and one I atom. The I–I bond length is 3.34 Å. In the second I site, I is bonded in a distorted single-bond geometry to one Sr, one O, and one I atom. The I–I bond length is 3.17 Å. In the third I site, I is bonded in a distorted single-bond geometry to one Sr, one O, and one I atom. In the fourth I site, I is bonded in a 2-coordinate geometry to three Sr and one I atom. In the fifth I site, I is bonded in a distorted bent 120 degrees geometry to two Sr and one I atom. The I–I bond length is 3.29 Å. In the sixth I site, I is bonded in a 2-coordinate geometry to two Sr and one I atom. The I–I bond length is 3.29 Å. In the seventh I site, I is bonded in a 2-coordinate geometry to two Sr and one I atom. In the eighth I site, I is bonded in a distorted bent 120 degrees geometry to two Sr and one I atom.

36 MATERIALS SCIENCE↗