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DOE OSTI · 1283571

Materials Data on Sm5Br11 by Materials Project

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Abstract

Sm5Br11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Sm+2.20+ sites. In the first Sm+2.20+ site, Sm+2.20+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.97–3.11 Å. In the second Sm+2.20+ site, Sm+2.20+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.65 Å. In the third Sm+2.20+ site, Sm+2.20+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.90–3.11 Å. In the fourth Sm+2.20+ site, Sm+2.20+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.62 Å. In the fifth Sm+2.20+ site, Sm+2.20+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.91–3.14 Å. In the sixth Sm+2.20+ site, Sm+2.20+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.97–3.09 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Sm+2.20+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.20+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the fifth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to four Sm+2.20+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the ninth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the tenth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the eleventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.20+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms.

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36 MATERIALS SCIENCEBr-Smcrystal structureSm5Br11

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2020-05-02. Materials Data on Sm5Br11 by Materials Project. https://doi.org/10.17188/1283571

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