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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrBrO by Materials Project

PrOBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three PrOBr sheets oriented in the (0, 0, 1) direction. Pr3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) Pr–O bond lengths. All Pr–Br bond lengths are 3.07 Å. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrBrO by Materials Project

PrOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PrOBr sheet oriented in the (0, 0, 1) direction. Pr3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Pr–O bond lengths are 2.37 Å. All Pr–Br bond lengths are 3.30 Å. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrBrO2 by Materials Project

PrO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.76 Å. There are one shorter (3.06 Å) and two longer (3.22 Å) Pr–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Pr and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three equivalent Pr and one O atom to form a mixture of edge and corner-sharing OPr3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BrO2)3 by Materials Project

PrO4Br3O2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two PrO4Br3 ribbons oriented in the (1, 0, 0) direction. In each PrO4Br3 ribbon, Pr3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.24 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗