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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrBiBrO2 by Materials Project

SrBiO2Br crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.50 Å. There are two shorter (3.44 Å) and two longer (3.56 Å) Sr–Br bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.23 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form OSr2Bi2 tetrahedra that share corners with four equivalent OSr2Bi2 tetrahedra, corners with eight equivalent BrSr4 tetrahedra, and edges with four equivalent OSr2Bi2 tetrahedra. Br1- is bonded to four equivalent Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with four equivalent BrSr4 tetrahedra, corners with sixteen equivalent OSr2Bi2 tetrahedra, and edges with four equivalent BrSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBiBr5O8 by Materials Project

(SrO7Br2)2(Bi)2O2(Br)6 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four bismuth molecules, twelve hydrobromic acid molecules, two hydrogen peroxide molecules, and two SrO7Br2 clusters. In each SrO7Br2 cluster, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Br+2.60+ atoms. Both O–Br bond lengths are 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å. Br+2.60+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBi3Br3O4 by Materials Project

SrBiO2Br(BiOBr)2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiOBr sheets oriented in the (0, 0, 1) direction and two SrBiO2Br sheets oriented in the (0, 0, 1) direction. In each BiOBr sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Br bond lengths are 3.31 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.39 Å. All Bi–Br bond lengths are 3.17 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each SrBiO2Br sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.50 Å. All Sr–Br bond lengths are 3.26 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OSr2Bi2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗