Materials Data on Pr6Fe13Ge by Materials Project

Abstract

Pr6Fe13Ge crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.00–3.31 Å. There are one shorter (3.31 Å) and one longer (3.35 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.36 Å. There are one shorter (3.31 Å) and one longer (3.34 Å) Pr–Ge bond lengths. In the third Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.00–3.32 Å. There are one shorter (3.31 Å) and one longer (3.33 Å) Pr–Ge bond lengths. In the fourth Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Ge bond length is 3.29 Å. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Ge bond length is 3.31 Å. In the sixth Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.05–3.27 Å. The Pr–Ge bond length is 3.30 Å. In the seventh Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ge atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Ge bond length is 3.30 Å. In the eighth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.34 Å. There are one shorter (3.31 Å) and one longer (3.34 Å) Pr–Ge bond lengths. In the ninth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.30 Å. Both Pr–Ge bond lengths are 3.32 Å. In the tenth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.34 Å. There are one shorter (3.30 Å) and one longer (3.35 Å) Pr–Ge bond lengths. In the eleventh Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.35 Å. There are one shorter (3.31 Å) and one longer (3.35 Å) Pr–Ge bond lengths. In the twelfth Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two Ge atoms. There are a spread of Pr–Fe bond distances ranging from 3.00–3.33 Å. There are one shorter (3.31 Å) and one longer (3.34 Å) Pr–Ge bond lengths. There are twenty-six inequivalent Fe sites. In the first Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.66 Å. In the second Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FeFe12 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the third Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the fourth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.67 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the seventh Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.56 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the ninth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.65 Å. In the tenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.66 Å. In the eleventh Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.65 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the thirteenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.66 Å. In the fourteenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.66 Å. In the fifteenth Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.55 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. In the seventeenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form distorted FePr5Fe7 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with fifteen FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.64 Å. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.57 Å. In the nineteenth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.56 Å. In the twentieth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.57 Å. In the twenty-first Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the twenty-second Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FeFe12 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. In the twenty-third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. The Fe–Fe bond length is 2.45 Å. In the twenty-fourth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with seventeen FePr5Fe7 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. In the twenty-sixth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to ten Pr atoms. In the second Ge site, Ge is bonded in a distorted q6 geometry to ten Pr atoms.