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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3S2Br5 by Materials Project

Nd3S2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.81 Å) and one longer (2.82 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nd–S bond lengths are 2.87 Å. There are a spread of Nd–Br bond distances ranging from 3.04–3.33 Å. S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4(SBr2)3 by Materials Project

Nd4(SBr2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Br1- atoms. There are a spread of Nd–S bond distances ranging from 2.83–2.88 Å. There are a spread of Nd–Br bond distances ranging from 3.03–3.54 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.98–3.22 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗