DOI: 10.17188/1711585
title: Materials Data on Nd4Sc3Fe25B2 by Materials Project

description: Nd4Sc3Fe25B2 is beta Uranium-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Nd, two Sc, and fourteen Fe atoms. Both Nd–Nd bond lengths are 3.77 Å. There are one shorter (3.07 Å) and one longer (3.10 Å) Nd–Sc bond lengths. There are a spread of Nd–Fe bond distances ranging from 3.09–3.29 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to one Sc and fifteen Fe atoms. The Nd–Sc bond length is 3.16 Å. There are a spread of Nd–Fe bond distances ranging from 3.00–3.31 Å. In the third Nd site, Nd is bonded in a 2-coordinate geometry to three Nd, one Sc, fifteen Fe, and one B atom. The Nd–Nd bond length is 3.62 Å. The Nd–Sc bond length is 3.24 Å. There are a spread of Nd–Fe bond distances ranging from 3.04–3.44 Å. The Nd–B bond length is 2.93 Å. In the fourth Nd site, Nd is bonded in a 1-coordinate geometry to two Sc, fourteen Fe, and one B atom. There are one shorter (3.14 Å) and one longer (3.16 Å) Nd–Sc bond lengths. There are a spread of Nd–Fe bond distances ranging from 3.09–3.43 Å. The Nd–B bond length is 2.91 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.71–2.82 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.69–2.83 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.69–2.82 Å. There are nineteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Nd, one Sc, and eight Fe atoms to form FeNd3ScFe8 cuboctahedra that share corners with twelve FeNd3Sc2Fe7 cuboctahedra, edges with three FeNd3Sc3Fe6 cuboctahedra, and faces with eight FeNd3Sc3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.68 Å. In the second Fe site, Fe is bonded to three Nd, three Sc, and six Fe atoms to form distorted FeNd3Sc3Fe6 cuboctahedra that share corners with fourteen FeNd3Sc3Fe6 cuboctahedra, edges with three FeNd3Sc2Fe7 cuboctahedra, and faces with twelve FeNd3Sc2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the third Fe site, Fe is bonded to three Nd, three Sc, and six Fe atoms to form distorted FeNd3Sc3Fe6 cuboctahedra that share corners with twelve FeNd4Fe8 cuboctahedra, an edgeedge with one FeNd3ScFe8 cuboctahedra, and faces with twelve FeNd3Sc3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. In the fourth Fe site, Fe is bonded to three Nd, two equivalent Sc, and seven Fe atoms to form distorted FeNd3Sc2Fe7 cuboctahedra that share corners with twelve FeNd4Fe8 cuboctahedra, edges with three FeNd2Sc2Fe8 cuboctahedra, and faces with eight FeNd3Sc2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.71 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd, one Sc, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. In the sixth Fe site, Fe is bonded to two Nd, two Sc, and eight Fe atoms to form distorted FeNd2Sc2Fe8 cuboctahedra that share corners with ten FeNd3Sc3Fe6 cuboctahedra, edges with two FeNd3Sc2Fe7 cuboctahedra, and faces with eleven FeNd3Sc3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.61 Å. In the seventh Fe site, Fe is bonded to two Nd, two Sc, and eight Fe atoms to form distorted FeNd2Sc2Fe8 cuboctahedra that share corners with seven FeNd3Sc3Fe6 cuboctahedra, edges with two FeNd2Sc2Fe8 cuboctahedra, and faces with ten FeNd3Sc3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.62 Å. In the eighth Fe site, Fe is bonded to two Nd, one Sc, and nine Fe atoms to form distorted FeNd2ScFe9 cuboctahedra that share corners with eight FeNd3Sc2Fe7 cuboctahedra, edges with two FeNd2ScFe9 cuboctahedra, and faces with nine FeNd3Sc2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.64 Å. In the ninth Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, one Sc, six Fe, and one B atom. There are one shorter (2.58 Å) and one longer (2.73 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.11 Å. In the tenth Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, two Sc, five Fe, and one B atom. The Fe–Fe bond length is 2.59 Å. The Fe–B bond length is 2.10 Å. In the eleventh Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, two Sc, five Fe, and one B atom. The Fe–Fe bond length is 2.59 Å. The Fe–B bond length is 2.09 Å. In the twelfth Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, one Sc, six Fe, and one B atom. There are one shorter (2.59 Å) and one longer (2.75 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.11 Å. In the thirteenth Fe site, Fe is bonded to four Nd and eight Fe atoms to form a mixture of face and corner-sharing FeNd4Fe8 cuboctahedra. In the fourteenth Fe site, Fe is bonded to four Nd and eight Fe atoms to form FeNd4Fe8 cuboctahedra that share corners with twenty FeNd3Sc3Fe6 cuboctahedra and faces with ten FeNd3Sc2Fe7 cuboctahedra. In the fifteenth Fe site, Fe is bonded in a 2-coordinate geometry to two Nd and twelve Fe atoms. The Fe–Fe bond length is 2.84 Å. In the sixteenth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. In the seventeenth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Nd, two equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.09 Å. In the eighteenth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Nd, two equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.09 Å. In the nineteenth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Nd, two equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Nd and six Fe atoms. In the second B site, B is bonded in a 6-coordinate geometry to one Nd and six Fe atoms.