DOI: 10.17188/1691412
title: Materials Data on Sc(TiFe3)2 by Materials Project

description: Sc(TiFe3)2 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, one Ti, and twelve Fe atoms. All Sc–Sc bond lengths are 2.98 Å. The Sc–Ti bond length is 2.97 Å. There are a spread of Sc–Fe bond distances ranging from 2.84–2.93 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Ti and twelve Fe atoms. There are three shorter (2.98 Å) and one longer (3.00 Å) Sc–Ti bond lengths. There are a spread of Sc–Fe bond distances ranging from 2.84–2.87 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Ti and twelve Fe atoms. There are three shorter (2.98 Å) and one longer (2.99 Å) Sc–Ti bond lengths. There are a spread of Sc–Fe bond distances ranging from 2.84–2.86 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, one Ti, and twelve Fe atoms. The Sc–Ti bond length is 2.99 Å. There are a spread of Sc–Fe bond distances ranging from 2.84–2.91 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Sc, one Ti, and twelve Fe atoms. The Ti–Ti bond length is 2.93 Å. There are a spread of Ti–Fe bond distances ranging from 2.83–2.91 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Sc, one Ti, and twelve Fe atoms. The Ti–Ti bond length is 2.93 Å. There are a spread of Ti–Fe bond distances ranging from 2.83–2.90 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to one Sc, three equivalent Ti, and twelve Fe atoms. All Ti–Ti bond lengths are 2.95 Å. There are a spread of Ti–Fe bond distances ranging from 2.78–2.83 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Fe atoms. All Ti–Ti bond lengths are 2.94 Å. There are three shorter (2.76 Å) and nine longer (2.83 Å) Ti–Fe bond lengths. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Fe atoms. All Ti–Ti bond lengths are 2.94 Å. There are three shorter (2.78 Å) and nine longer (2.83 Å) Ti–Fe bond lengths. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to one Sc, three equivalent Ti, and twelve Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.76–2.83 Å. In the seventh Ti site, Ti is bonded in a 12-coordinate geometry to one Sc, three equivalent Ti, and twelve Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.76–2.84 Å. In the eighth Ti site, Ti is bonded in a 12-coordinate geometry to one Sc, three equivalent Ti, and twelve Fe atoms. There are three shorter (2.77 Å) and nine longer (2.83 Å) Ti–Fe bond lengths. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sc and six Fe atoms to form FeSc6Fe6 cuboctahedra that share corners with twelve FeSc3Ti3Fe6 cuboctahedra, edges with six equivalent FeSc6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three equivalent Sc, three equivalent Ti, and six Fe atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with twelve FeSc2Ti4Fe6 cuboctahedra, edges with six equivalent FeSc3Ti3Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to three equivalent Sc, three equivalent Ti, and six Fe atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with twelve FeSc2Ti4Fe6 cuboctahedra, edges with six equivalent FeSc3Ti3Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded to six Ti and six Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve FeSc2Ti4Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeSc6Fe6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to six Ti and six Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve FeSc3Ti3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeSc6Fe6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to six Ti and six Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve FeSc2Ti4Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeSc3Ti3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the seventh Fe site, Fe is bonded to three Sc, three Ti, and six Fe atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with eighteen FeSc6Fe6 cuboctahedra, edges with six FeSc3Ti3Fe6 cuboctahedra, and faces with eighteen FeSc6Fe6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded to two equivalent Sc, four Ti, and six Fe atoms to form FeSc2Ti4Fe6 cuboctahedra that share corners with eighteen FeSc3Ti3Fe6 cuboctahedra, edges with six FeSc2Ti4Fe6 cuboctahedra, and faces with eighteen FeSc3Ti3Fe6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to two equivalent Sc, four Ti, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeSc2Ti4Fe6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.46 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to three Sc, three Ti, and six Fe atoms to form FeSc3Ti3Fe6 cuboctahedra that share corners with eighteen FeSc6Fe6 cuboctahedra, edges with six FeSc3Ti3Fe6 cuboctahedra, and faces with eighteen FeSc6Fe6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.45 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to one Sc, five Ti, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeScTi5Fe6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to one Sc, five Ti, and six Fe atoms to form FeScTi5Fe6 cuboctahedra that share corners with eighteen FeSc3Ti3Fe6 cuboctahedra, edges with six FeSc2Ti4Fe6 cuboctahedra, and faces with eighteen FeSc3Ti3Fe6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Fe–Fe bond lengths.