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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoBrO by Materials Project

HoOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one HoOBr sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.24 Å) and two longer (2.30 Å) Ho–O bond lengths. Both Ho–Br bond lengths are 2.83 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoBrO by Materials Project

HoOBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HoOBr sheets oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are one shorter (2.26 Å) and three longer (2.28 Å) Ho–O bond lengths. All Ho–Br bond lengths are 2.93 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Singlet Excited States of Cl and Br Molecules: New Theories Applied to the -XO and -XO2 (X=C1 and Br) Chromophores

Electronic excitation energies are determined using single-reference based theories derived from response equations involving perturbation theory and coupled-cluster theory. These methods are applied to the singlet manifold of excited electronic states of the HClO, HBrO, HOClO, HOBrO, HClO2, and HBrO2 molecules. The reliability of the various perturbation theory approaches is assessed by comparison to the linear-response singles and doubles coupled-cluster (LRCCSD) method. The excitation energies for the Y-XO compounds are compared and contrasted for Y=H and HO, and X=Cl and Br. A similar comparison is performed for the H-XO2 compounds.

Lee, Timothy J.↗