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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb(FeP3)4 by Materials Project

TbFe4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent P1- atoms to form TbP12 cuboctahedra that share faces with eight equivalent FeP6 octahedra. All Tb–P bond lengths are 2.98 Å. Fe+2.25+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent TbP12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–P bond lengths are 2.24 Å. P1- is bonded in a 2-coordinate geometry to one Tb3+, two equivalent Fe+2.25+, and two equivalent P1- atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbFe5P3 by Materials Project

TbFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.12 Å. There are a spread of Tb–P bond distances ranging from 2.80–2.89 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.54 Å. In the second Fe site, Fe is bonded to three equivalent Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the third Fe site, Fe is bonded to three equivalent Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.35 Å. In the fourth Fe site, Fe is bonded to three equivalent Tb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTb3P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Tb and four P atoms to form distorted FeTbP4 tetrahedra that share corners with nine FeTb3P4 tetrahedra, edges with five FeTbP4 tetrahedra, and faces with two equivalent FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.16–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe12P7 by Materials Project

Tb2Fe12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe and six P atoms. There are a spread of Tb–Fe bond distances ranging from 2.98–3.15 Å. All Tb–P bond lengths are 2.87 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are six shorter (2.96 Å) and three longer (3.08 Å) Tb–Fe bond lengths. All Tb–P bond lengths are 2.83 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.29 Å. In the second Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the third Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the fourth Fe site, Fe is bonded to one Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the fifth Fe site, Fe is bonded to one Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the sixth Fe site, Fe is bonded to one Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the seventh Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the eighth Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the ninth Fe site, Fe is bonded to three Tb and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.32 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.53 Å. In the eleventh Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.53 Å. In the twelfth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.52 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗