DOI: 10.17188/1743656
title: Materials Data on Nd4V3Fe25B2 by Materials Project

description: Nd4V3Fe25B2 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 and fourteen Fe atoms. Both Nd–Nd bond lengths are 3.74 Å. There are a spread of Nd–Fe bond distances ranging from 3.05–3.26 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to one V and thirteen Fe atoms. The Nd–V bond length is 3.14 Å. There are a spread of Nd–Fe bond distances ranging from 3.04–3.26 Å. In the third Nd site, Nd is bonded in a 1-coordinate geometry to three Nd, one V, fifteen Fe, and one B atom. The Nd–Nd bond length is 3.54 Å. The Nd–V bond length is 3.17 Å. There are a spread of Nd–Fe bond distances ranging from 3.07–3.41 Å. The Nd–B bond length is 2.86 Å. In the fourth Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one B atom. There are a spread of Nd–Fe bond distances ranging from 3.13–3.40 Å. The Nd–B bond length is 2.83 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to two Nd, one V, and eleven Fe atoms. The V–V bond length is 2.85 Å. There are a spread of V–Fe bond distances ranging from 2.62–2.81 Å. In the second V site, V is bonded in a 2-coordinate geometry to two equivalent V, six Fe, and two equivalent B atoms. There are two shorter (2.44 Å) and four longer (2.52 Å) V–Fe bond lengths. Both V–B bond lengths are 2.20 Å. In the third V site, V is bonded in a 2-coordinate geometry to eight Fe and two equivalent B atoms. There are a spread of V–Fe bond distances ranging from 2.43–2.74 Å. Both V–B bond lengths are 2.23 Å. In the fourth V site, V is bonded in a 2-coordinate geometry to eight Fe and two equivalent B atoms. There are a spread of V–Fe bond distances ranging from 2.42–2.74 Å. Both V–B bond lengths are 2.24 Å. In the fifth V site, V is bonded in a 2-coordinate geometry to four Fe and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.74 Å) V–Fe bond lengths. Both V–B bond lengths are 2.22 Å. There are seventeen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Nd, three V, and six Fe atoms to form distorted FeNd3V3Fe6 cuboctahedra that share corners with fourteen FeNd3V2Fe7 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, and faces with eleven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, one V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, one V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 Å. In the fourth Fe site, Fe is bonded to three Nd, two V, and seven Fe atoms to form distorted FeNd3V2Fe7 cuboctahedra that share corners with fourteen FeNd4Fe8 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, and faces with eleven FeNd3V2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.68 Å. In the fifth Fe site, Fe is bonded to two Nd, one V, and nine Fe atoms to form distorted FeNd2VFe9 cuboctahedra that share corners with nine FeNd3V2Fe7 cuboctahedra, an edgeedge with one FeNd2VFe9 cuboctahedra, and faces with eleven FeNd3V2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.63 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 FeNd3V2Fe7 cuboctahedra, and faces with seven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 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 FeNd2VFe9 cuboctahedra, edges with two FeNd2Fe10 cuboctahedra, and faces with seven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the eighth Fe site, Fe is bonded to two Nd, one V, and nine Fe atoms to form distorted FeNd2VFe9 cuboctahedra that share corners with nine FeNd3V2Fe7 cuboctahedra, an edgeedge with one FeNd2VFe9 cuboctahedra, and faces with eleven FeNd3V2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. In the ninth Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, one V, six Fe, and one B atom. There are one shorter (2.57 Å) and one longer (2.80 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 one Nd, one V, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.59–2.78 Å. The Fe–B bond length is 2.09 Å. In the eleventh Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, one V, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.58–2.78 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 one Nd, two V, six Fe, and one B atom. There are one shorter (2.56 Å) and one longer (2.73 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.10 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 FeNd3V2Fe7 cuboctahedra and faces with ten FeNd2VFe9 cuboctahedra. In the fourteenth Fe site, Fe is bonded to four Nd and eight Fe atoms to form a mixture of corner and face-sharing FeNd4Fe8 cuboctahedra. In the fifteenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one V, and eleven Fe atoms. In the sixteenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one V, and eleven Fe atoms. In the seventeenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one V, and eleven Fe atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Nd, two V, and four Fe atoms. In the second B site, B is bonded in a 7-coordinate geometry to one Nd, two V, and four Fe atoms.