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DOE OSTI2020

Materials Data on LuSBr by Materials Project

LuSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LuSBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing LuS4Br2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.67 Å) and two longer (2.69 Å) Lu–S bond lengths. Both Lu–Br bond lengths are 2.77 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Lu3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LuSBr by Materials Project

LuSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LuSBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 32°. Both Lu–S bond lengths are 2.45 Å. There are two shorter (2.93 Å) and two longer (3.10 Å) Lu–Br bond lengths. S2- is bonded in a water-like geometry to two equivalent Lu3+ atoms. Br1- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing BrLu4 trigonal pyramids.

36 MATERIALS SCIENCE↗