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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 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 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 Sr2Cu2Te(BrO3)2 by Materials Project

Sr2Cu2Te(O3Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.82 Å. There are a spread of Sr–Br bond distances ranging from 3.11–3.21 Å. Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. The Cu–Br bond length is 3.02 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, two equivalent Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Te6+ atom. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Cu2+, and one Te6+ atom to form distorted corner-sharing OSrCu2Te trigonal pyramids. Br1- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗