DOI: 10.17188/1692944
title: Materials Data on Nd4Ti3Fe25B2 by Materials Project

description: Nd4Ti3Fe25B2 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 2-coordinate geometry to fourteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.06–3.22 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to three Ti and thirteen Fe atoms. There are a spread of Nd–Ti bond distances ranging from 3.21–3.37 Å. There are a spread of Nd–Fe bond distances ranging from 3.04–3.25 Å. In the third Nd site, Nd is bonded in a 1-coordinate geometry to one Ti, eleven Fe, and one B atom. The Nd–Ti bond length is 3.21 Å. There are a spread of Nd–Fe bond distances ranging from 3.09–3.40 Å. The Nd–B bond length is 2.76 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 3.15–3.41 Å. The Nd–B bond length is 2.73 Å. There are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to two Nd, one Ti, and eleven Fe atoms. The Ti–Ti bond length is 2.87 Å. There are a spread of Ti–Fe bond distances ranging from 2.63–2.84 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ti, six Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and four longer (2.53 Å) Ti–Fe bond lengths. Both Ti–B bond lengths are 2.31 Å. In the third Ti site, Ti is bonded in a 10-coordinate geometry to eight Fe and two equivalent B atoms. There are a spread of Ti–Fe bond distances ranging from 2.48–2.77 Å. Both Ti–B bond lengths are 2.31 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent B atoms. There are a spread of Ti–Fe bond distances ranging from 2.48–2.71 Å. Both Ti–B bond lengths are 2.32 Å. In the fifth Ti site, Ti is bonded in a 10-coordinate geometry to eight Fe and two equivalent B atoms. There are a spread of Ti–Fe bond distances ranging from 2.47–2.76 Å. Both Ti–B bond lengths are 2.32 Å. There are seventeen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Nd, three Ti, and six Fe atoms to form distorted FeNd3Ti3Fe6 cuboctahedra that share corners with ten FeNd2TiFe9 cuboctahedra, edges with two equivalent FeNd2Fe10 cuboctahedra, and faces with eleven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.70 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, one Ti, 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 Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.69 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Nd, two Ti, and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.70 Å. In the fifth Fe site, Fe is bonded to two Nd, one Ti, and nine Fe atoms to form distorted FeNd2TiFe9 cuboctahedra that share corners with eight FeNd4Fe8 cuboctahedra, an edgeedge with one FeNd2TiFe9 cuboctahedra, and faces with nine FeNd2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 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 seven FeNd4Fe8 cuboctahedra, an edgeedge with one FeNd2Fe10 cuboctahedra, and faces with seven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 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 FeNd2TiFe9 cuboctahedra, edges with two FeNd2Fe10 cuboctahedra, and faces with seven FeNd4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.65 Å. In the eighth Fe site, Fe is bonded to two Nd, one Ti, and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the ninth Fe site, Fe is bonded in a 1-coordinate geometry to one Nd, two Ti, six Fe, and one B atom. There are one shorter (2.55 Å) and one longer (2.82 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.08 Å. In the tenth Fe site, Fe is bonded in a distorted single-bond geometry to one Nd, one Ti, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.55–2.79 Å. The Fe–B bond length is 2.07 Å. In the eleventh Fe site, Fe is bonded in a 1-coordinate geometry to one Nd, one Ti, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.54–2.80 Å. The Fe–B bond length is 2.09 Å. In the twelfth Fe site, Fe is bonded in a 1-coordinate geometry to one Nd, two Ti, six Fe, and one B atom. There are one shorter (2.59 Å) and one longer (2.70 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 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 fourteen FeNd4Fe8 cuboctahedra and faces with eight FeNd2TiFe9 cuboctahedra. In the fifteenth Fe site, Fe is bonded in a 1-coordinate geometry to two Nd, one Ti, and eleven Fe atoms. In the sixteenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one Ti, and eleven Fe atoms. In the seventeenth Fe site, Fe is bonded in a 3-coordinate geometry to two Nd, one Ti, 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 Ti, and four Fe atoms. In the second B site, B is bonded in a 7-coordinate geometry to one Nd, two Ti, and four Fe atoms.