Materials Data on Nd4Cr3Fe25B2 by Materials Project

Abstract

Nd4Cr3Fe25B2 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 12-coordinate geometry to two equivalent Nd, two Cr, fourteen Fe, and two equivalent B atoms. Both Nd–Nd bond lengths are 3.74 Å. There are one shorter (3.25 Å) and one longer (3.26 Å) Nd–Cr bond lengths. There are a spread of Nd–Fe bond distances ranging from 3.03–3.25 Å. Both Nd–B bond lengths are 3.30 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to three Cr, thirteen Fe, and two equivalent B atoms. There are a spread of Nd–Cr bond distances ranging from 3.05–3.24 Å. There are a spread of Nd–Fe bond distances ranging from 3.04–3.25 Å. Both Nd–B bond lengths are 3.29 Å. In the third Nd site, Nd is bonded in a 1-coordinate geometry to three Nd, one Cr, fifteen Fe, and one B atom. The Nd–Nd bond length is 3.51 Å. The Nd–Cr bond length is 3.12 Å. There are a spread of Nd–Fe bond distances ranging from 3.06–3.38 Å. The Nd–B bond length is 2.87 Å. In the fourth Nd site, Nd is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.37 Å. The Nd–B bond length is 2.87 Å. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 6-coordinate geometry to two Nd, one Cr, and eleven Fe atoms. The Cr–Cr bond length is 2.69 Å. There are a spread of Cr–Fe bond distances ranging from 2.59–2.78 Å. In the second Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Cr, two equivalent Fe, and two equivalent B atoms. Both Cr–Fe bond lengths are 2.46 Å. Both Cr–B bond lengths are 2.11 Å. In the third Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent Nd, four Fe, and two equivalent B atoms. There are two shorter (2.44 Å) and two longer (2.72 Å) Cr–Fe bond lengths. Both Cr–B bond lengths are 2.14 Å. In the fourth Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent Nd, four Fe, and two equivalent B atoms. There are two shorter (2.45 Å) and two longer (2.72 Å) Cr–Fe bond lengths. Both Cr–B bond lengths are 2.16 Å. In the fifth Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent Nd, four Fe, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.71 Å) Cr–Fe bond lengths. Both Cr–B bond lengths are 2.15 Å. There are seventeen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Nd, three Cr, and six Fe atoms to form distorted FeNd3Cr3Fe6 cuboctahedra that share corners with fourteen FeNd3Cr2Fe7 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, and faces with eleven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.78 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, one Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, one Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.76 Å. In the fourth Fe site, Fe is bonded to three Nd, two Cr, and seven Fe atoms to form distorted FeNd3Cr2Fe7 cuboctahedra that share corners with fourteen FeNd4Fe8 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, and faces with eleven FeNd3Cr2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the fifth Fe site, Fe is bonded to two Nd, one Cr, and nine Fe atoms to form distorted FeNd2CrFe9 cuboctahedra that share corners with nine FeNd3Cr2Fe7 cuboctahedra, an edgeedge with one FeNd2CrFe9 cuboctahedra, and faces with eleven FeNd3Cr2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the sixth Fe site, Fe is bonded to two Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with eight FeNd4Fe8 cuboctahedra, edges with two FeNd3Cr2Fe7 cuboctahedra, and faces with seven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the seventh Fe site, Fe is bonded to two Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with eight FeNd2CrFe9 cuboctahedra, edges with two FeNd2Fe10 cuboctahedra, and faces with seven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. In the eighth Fe site, Fe is bonded to two Nd, one Cr, and nine Fe atoms to form distorted FeNd2CrFe9 cuboctahedra that share corners with nine FeNd3Cr2Fe7 cuboctahedra, an edgeedge with one FeNd2CrFe9 cuboctahedra, and faces with eleven FeNd3Cr2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the ninth Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, one Cr, six Fe, and one B atom. There are one shorter (2.56 Å) and one longer (2.74 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.09 Å. In the tenth Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.56–2.75 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, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.56–2.74 Å. The Fe–B bond length is 2.10 Å. In the twelfth Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, one Cr, six Fe, and one B atom. There are one shorter (2.56 Å) and one longer (2.71 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.09 Å. In the thirteenth Fe site, Fe is bonded to four Nd and eight Fe atoms to form FeNd4Fe8 cuboctahedra that share corners with sixteen FeNd3Cr2Fe7 cuboctahedra and faces with ten FeNd2CrFe9 cuboctahedra. In the fourteenth 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 fifteenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one Cr, and eleven Fe atoms. In the sixteenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one Cr, and eleven Fe atoms. In the seventeenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one Cr, and eleven Fe atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Nd, two Cr, and four Fe atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Nd, two Cr, and four Fe atoms.