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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr(BrO3)2 by Materials Project

Sr(O3Br)2 crystallizes in the monoclinic Cc 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 2.57–2.88 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 Br5+ atom. The O–Br bond length is 1.70 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. In the second Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Br6O by Materials Project

Sr4OBr6 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 1-coordinate geometry to one O2- and seven Br1- atoms. The Sr–O bond length is 2.42 Å. There are a spread of Sr–Br bond distances ranging from 3.13–3.44 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Sr–O bond length is 2.40 Å. There are three shorter (3.20 Å) and three longer (3.37 Å) Sr–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Br6O by Materials Project

Sr4OBr6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The Sr–O bond length is 2.53 Å. There are a spread of Sr–Br bond distances ranging from 3.12–3.28 Å. O2- is bonded to four equivalent Sr2+ atoms to form distorted OSr4 tetrahedra that share corners with sixteen BrSr4 tetrahedra and edges with four equivalent BrSr4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with two equivalent OSr4 tetrahedra, corners with twelve BrSr4 tetrahedra, an edgeedge with one OSr4 tetrahedra, and edges with four BrSr4 tetrahedra. In the second Br1- site, Br1- is bonded to four equivalent Sr2+ atoms to form BrSr4 tetrahedra that share corners with four equivalent OSr4 tetrahedra, corners with eight equivalent BrSr4 tetrahedra, and edges with six BrSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBrO5 by Materials Project

SrO5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrO5Br sheet oriented in the (0, 1, 0) direction. Sr is bonded to five O and two equivalent Br atoms to form a mixture of distorted edge and corner-sharing SrBr2O5 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. There are one shorter (2.96 Å) and one longer (2.99 Å) Sr–Br bond lengths. There are five 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 1.25 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. 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 1.36 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. Br is bonded in a bent 150 degrees geometry to two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BrO3)2 by Materials Project

Sr(O3Br)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Br5+ atoms. Both O–Br bond lengths are 2.00 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Br5+ atoms. Both O–Br bond lengths are 2.11 Å. Br5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBrO5 by Materials Project

SrO5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrO5Br sheet oriented in the (0, 1, 0) direction. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Sr and two O atoms. There is one shorter (1.28 Å) and one longer (1.79 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one O atom. In the third O site, O is bonded to three equivalent Sr and one Br atom to form a mixture of distorted edge and corner-sharing OSr3Br tetrahedra. The O–Br bond length is 1.88 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two O atoms. Br is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBr2O7 by Materials Project

SrO7Br2 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 2.63–3.02 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one Br atom. The O–Br bond length is 1.69 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one Br atom. The O–Br bond length is 1.69 Å. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and one Br atom. The O–Br bond length is 1.69 Å. In the fourth O site, O is bonded in a single-bond geometry to one Sr atom. Br is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗