Materials Data on NdSBr by Materials Project
NdSBr is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded to four equivalent S2- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing NdS4Br3 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.82–2.84 Å. There are a spread of Nd–Br bond distances ranging from 3.04–3.15 Å. S2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.
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