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DOE OSTI2020

Materials Data on TbFeSi by Materials Project

TbFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to four equivalent Fe and five equivalent Si atoms. All Tb–Fe bond lengths are 2.90 Å. There are four shorter (3.00 Å) and one longer (3.37 Å) Tb–Si bond lengths. Fe is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Si atoms. All Fe–Si bond lengths are 2.33 Å. Si is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe3Si5 by Materials Project

Tb2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.77–3.05 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.35–2.42 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.60 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Tb3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.75 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2FeSi2 by Materials Project

Tb2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Si4- atoms to form distorted TbSi6 pentagonal pyramids that share corners with four equivalent TbSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent TbSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one TbSi6 pentagonal pyramid. There are a spread of Tb–Si bond distances ranging from 2.85–3.23 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.90–3.25 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent TbSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent TbSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.33–2.46 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.53 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tb3+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(FeSi)2 by Materials Project

TbFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tb–Si bond lengths are 3.09 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbFeSi2 by Materials Project

TbFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.09 Å) and two longer (3.10 Å) Tb–Fe bond lengths. There are a spread of Tb–Si bond distances ranging from 3.04–3.13 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Si atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tb and three Si atoms. There are two shorter (2.35 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Fe2Si7 by Materials Project

Tb3Fe2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.21 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Tb–Fe bond lengths are 3.20 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to two Fe and twelve Si atoms. Both Tb–Fe bond lengths are 3.09 Å. There are a spread of Tb–Si bond distances ranging from 2.88–2.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.23–2.29 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.30 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to four Tb and two equivalent Fe atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Tb, one Fe, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms. In the sixth Si site, Si is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Tb and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Fe2Si)2 by Materials Project

Tb(Fe2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.11 Å) and eight longer (3.18 Å) Tb–Fe bond lengths. There are two shorter (2.83 Å) and four longer (2.89 Å) Tb–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Tb, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbFeSi2 by Materials Project

TbFeSi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine Si atoms. There are two shorter (3.10 Å) and one longer (3.17 Å) Tb–Fe bond lengths. There are a spread of Tb–Si bond distances ranging from 2.89–3.20 Å. Fe is bonded in a 5-coordinate geometry to three equivalent Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.33 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tb, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Tb, four equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Fe2Si3 by Materials Project

Tb3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Fe and five Si atoms. All Tb–Fe bond lengths are 3.20 Å. There are a spread of Tb–Si bond distances ranging from 2.87–3.31 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Fe and six Si atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.16 Å. There are a spread of Tb–Si bond distances ranging from 2.95–3.15 Å. Fe is bonded in a 10-coordinate geometry to six Tb and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.60 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tb and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to five Tb and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Fe5Si)2 by Materials Project

TbFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.18 Å. All Tb–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.91 Å. Both Fe–Si bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, eight Fe, and two equivalent Si atoms to form distorted FeTb2Fe8Si2 cuboctahedra that share corners with four equivalent SiTb2Fe10 cuboctahedra, corners with ten equivalent FeTb2Fe8Si2 cuboctahedra, edges with two equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, faces with four equivalent SiTb2Fe10 cuboctahedra, and faces with six equivalent FeTb2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Tb and ten Fe atoms to form distorted SiTb2Fe10 cuboctahedra that share corners with six equivalent SiTb2Fe10 cuboctahedra, corners with eight equivalent FeTb2Fe8Si2 cuboctahedra, edges with three equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, a faceface with one SiTb2Fe10 cuboctahedra, and faces with eight equivalent FeTb2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe4Si9 by Materials Project

Tb2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb4+ is bonded in a 6-coordinate geometry to eight Si+2.22- atoms. There are a spread of Tb–Si bond distances ranging from 2.88–3.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 10-coordinate geometry to ten Si+2.22- atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe3+ site, Fe3+ is bonded to seven Si+2.22- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.47 Å. There are five inequivalent Si+2.22- sites. In the first Si+2.22- site, Si+2.22- is bonded in a 11-coordinate geometry to one Tb4+, four equivalent Fe3+, and six Si+2.22- atoms. There are three shorter (2.51 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si+2.22- site, Si+2.22- is bonded in a 4-coordinate geometry to one Tb4+, four equivalent Fe3+, and six Si+2.22- atoms. There are three shorter (2.65 Å) and three longer (2.67 Å) Si–Si bond lengths. In the third Si+2.22- site, Si+2.22- is bonded in a 10-coordinate geometry to three equivalent Tb4+, three equivalent Fe3+, and four Si+2.22- atoms. The Si–Si bond length is 2.39 Å. In the fourth Si+2.22- site, Si+2.22- is bonded in a 6-coordinate geometry to three equivalent Tb4+, three equivalent Fe3+, and three equivalent Si+2.22- atoms. In the fifth Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to six equivalent Fe3+ and eight Si+2.22- atoms.

36 MATERIALS SCIENCE↗