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DOE OSTI2020

Materials Data on Tb2Ga8Fe by Materials Project

Tb2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of corner and face-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 3.00–3.06 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–3.02 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and two longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are two shorter (2.99 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. Both Ga–Ga bond lengths are 2.99 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Tb atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and four Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb4Co3 by Materials Project

Tb4Co3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.02 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tb–Co bond distances ranging from 2.79–3.07 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Co atoms. All Co–Co bond lengths are 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. In the third Co site, Co is bonded in a 6-coordinate geometry to six equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4MgGe4 by Materials Project

MgTb4Ge4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.77–3.17 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.87–3.07 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.00–3.36 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Tb, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Tb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Tb, and one Ge atom. The Ge–Ge bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Temperature-induced valence-state transition in double perovskite Ba 2 - x Sr x TbIrO 6

In this paper, a temperature-induced valence-state transition is studied in a narrow composition range 0.2 ≤ x ≤ 0.375 of Ba 2 - x Sr x TbIrO 6 by means of x-ray and neutron powder diffraction, resonant inelastic x-ray scattering, magnetic susceptibility, electrical resistivity, and specific heat measurements. The valence-state transition involves an electron transfer between Tb and Ir leading to the valence-state change between Tb 3 + / Ir 5 + and Tb 4 + / Ir 4 + phases. This first-order transition has a dramatic effect on the lattice, transport properties, and the long-range magnetic order at low temperatures for both Tb and Ir ions. Ir 5 + ion has an electronic configuration of 5 d 4 ( J eff = 0 ), which is expected to be nonmagnetic. In contrast, Ir 4 + ion with a configuration of 5 d 5 ( J eff = 1/2) favors a long-range magnetic order. For x = 0.1 with Tb 3 + / Ir 5 + configuration to the lowest temperature (2 K) investigated in this paper, a spin-glass behavior is observed around 5 K indicating Ir 5 + ( J eff = 0 ) ions act as a spacer reducing the magnetic interactions between Tb 3 + ions. For x = 0.5 with Tb 4 + / Ir 4 + configuration below the highest temperature 400 K of this paper, a long-range antiferromagnetic order at T N = 40 K is observed highlighting the importance of Ir 4 + ( J eff = 1/2) ions in promoting the long-range magnetic order of both Tb and Ir ions. For 0.2 ≤ x ≤ 0.375, a temperature-induced valence-state transition from high-temperature Tb 3 + / Ir 5 + phase to low-temperature Tb 4 + / Ir 4 + phase occurs in the temperature range 180 K ≤ T ≤ 325 K and the transition temperature increases with x . The compositional dependence demonstrates the ability to tune the the valence state for a critical region of x that leads to a concurrent change in magnetism and structure. Furthermore, this tuning ability could be employed with suitable strain in thin films to act as a switch as the magnetism is manipulated.

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DOE OSTI2020

Materials Data on TbAl by Materials Project

TbAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Tb–Al bond distances ranging from 3.08–3.40 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Tb–Al bond distances ranging from 3.08–3.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Tb and four Al atoms to form a mixture of distorted corner, edge, and face-sharing AlTb8Al4 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Tb and two equivalent Al atoms.

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DOE OSTI2020

Materials Data on TbSi3Rh5 by Materials Project

TbRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.07 Å) and four longer (3.13 Å) Tb–Rh bond lengths. There are a spread of Tb–Si bond distances ranging from 3.07–3.11 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are two shorter (2.40 Å) and two longer (2.48 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Tb and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms.

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Materials Data on Tb7O12 by Materials Project

Tb7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb+3.43+ sites. In the first Tb+3.43+ site, Tb+3.43+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.52 Å. In the second Tb+3.43+ site, Tb+3.43+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Tb–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tb+3.43+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.

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DOE OSTI2020

Materials Data on KTb3F12 by Materials Project

KTb3F12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are four shorter (2.74 Å) and eight longer (3.15 Å) K–F bond lengths. There are two inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.26 Å) and four longer (2.34 Å) Tb–F bond lengths. In the second Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tb–F bond lengths are 2.29 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Tb+3.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Tb+3.67+ atoms.

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DOE OSTI2020

Materials Data on TbAl3 by Materials Project

TbAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Al atoms to form a mixture of distorted corner and face-sharing TbAl12 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 3.03–3.11 Å. In the second Tb site, Tb is bonded to twelve Al atoms to form a mixture of corner and face-sharing TbAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.10 Å) Tb–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Tb and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.89 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Tb and eight Al atoms. All Al–Al bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2ReC2 by Materials Project

Tb2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to five C atoms to form a mixture of edge and corner-sharing TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.51–2.59 Å. In the second Tb site, Tb is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Tb–C bond distances ranging from 2.54–2.71 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Tb and one Re atom to form a mixture of edge and corner-sharing CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 3–39°. In the second C site, C is bonded to four Tb and two equivalent Re atoms to form a mixture of edge and corner-sharing CTb4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–39°.

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Materials Data on Tb2Fe17N2 by Materials Project

Tb2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Tb–Fe bond distances ranging from 3.07–3.34 Å. Both Tb–N bond lengths are 2.47 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with eleven FeTb3Fe9 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with eight FeTb3Fe9 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb3Fe9 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, edges with three FeTb2Fe10 cuboctahedra, edges with two equivalent NTb2Fe4 octahedra, and faces with nine FeTb3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. The Fe–N bond length is 1.88 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb3Fe9 cuboctahedra, edges with two equivalent FeTb3Fe9 cuboctahedra, faces with ten FeTb3Fe9 cuboctahedra, and faces with four equivalent NTb2Fe4 octahedra. Both Fe–Fe bond lengths are 2.66 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb3Fe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb3Fe9 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Fe–Fe bond lengths are 2.63 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. N is bonded to two equivalent Tb and four Fe atoms to form NTb2Fe4 octahedra that share corners with ten FeTb3Fe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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DOE OSTI2020

Materials Data on TbThRe4 by Materials Project

ThTbRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Tb, and twelve Re atoms. All Th–Th bond lengths are 3.33 Å. The Th–Tb bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Tb is bonded in a 12-coordinate geometry to one Th, three equivalent Tb, and twelve Re atoms. All Tb–Tb bond lengths are 3.33 Å. All Tb–Re bond lengths are 3.18 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Tb and six equivalent Re atoms to form ReTb6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTb6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReTb6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Tb, and six Re atoms to form ReTb3Th3Re6 cuboctahedra that share corners with eighteen ReTb6Re6 cuboctahedra, edges with six equivalent ReTb3Th3Re6 cuboctahedra, and faces with eighteen ReTb6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.

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Materials Data on TbAl8Ni3 by Materials Project

TbNi3Al8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Tb–Ni bond lengths are 2.93 Å. There are a spread of Tb–Al bond distances ranging from 2.95–3.46 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ni and seven Al atoms. Both Ni–Ni bond lengths are 2.99 Å. There are a spread of Ni–Al bond distances ranging from 2.38–2.42 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Tb and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.53 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and eleven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.80–3.08 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, two Ni, and four equivalent Al atoms. All Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Tb, one Ni, and eight Al atoms. There are four shorter (2.87 Å) and four longer (2.89 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb, four Ni, and three Al atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Tb, five Ni, and six Al atoms. There are one shorter (2.64 Å) and one longer (2.81 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Ni, and seven Al atoms. The Al–Al bond length is 3.07 Å.

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Materials Data on Tb5Ir3 by Materials Project

Tb5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to five Ir atoms to form distorted TbIr5 trigonal bipyramids that share corners with four equivalent TbIr4 tetrahedra, corners with eleven equivalent TbIr5 trigonal bipyramids, an edgeedge with one TbIr4 tetrahedra, edges with six equivalent TbIr5 trigonal bipyramids, and faces with two equivalent TbIr5 trigonal bipyramids. There are a spread of Tb–Ir bond distances ranging from 2.90–3.16 Å. In the second Tb site, Tb is bonded to four equivalent Ir atoms to form TbIr4 tetrahedra that share corners with sixteen equivalent TbIr5 trigonal bipyramids, edges with two equivalent TbIr4 tetrahedra, and edges with four equivalent TbIr5 trigonal bipyramids. All Tb–Ir bond lengths are 2.87 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbDy3Al8 by Materials Project

Dy3TbAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Dy–Dy bond lengths. All Dy–Al bond lengths are 3.26 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Al atoms. The Dy–Tb bond length is 3.41 Å. All Dy–Al bond lengths are 3.26 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Al atoms. All Dy–Tb bond lengths are 3.41 Å. There are six shorter (3.26 Å) and six longer (3.27 Å) Dy–Al bond lengths. Tb is bonded in a 12-coordinate geometry to four Dy and twelve Al atoms. All Tb–Al bond lengths are 3.26 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Dy, three equivalent Tb, and six Al atoms to form AlTb3Dy3Al6 cuboctahedra that share corners with eighteen AlDy6Al6 cuboctahedra, edges with six equivalent AlTb3Dy3Al6 cuboctahedra, and faces with eighteen AlTb2Dy4Al6 cuboctahedra. There are three shorter (2.78 Å) and three longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Dy and six Al atoms to form AlDy6Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six equivalent AlDy6Al6 cuboctahedra, and faces with eighteen AlTb2Dy4Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded to four Dy, two equivalent Tb, and six Al atoms to form AlTb2Dy4Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb2Dy4Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to five Dy, one Tb, and six Al atoms to form AlTbDy5Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb2Dy4Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å.

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DOE OSTI2020

Materials Data on Tb2AlGe6 by Materials Project

Tb2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.35 Å) and one longer (3.36 Å) Tb–Al bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.09–3.35 Å. Al is bonded in a 5-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.60 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tb, one Al, and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Tb, one Al, and three Ge atoms. There are one shorter (2.53 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Tb and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Tb, one Al, and three Ge atoms. There are one shorter (2.53 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Tb, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å.

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Materials Data on Tb2(Al3Pd)3 by Materials Project

Tb2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.46 Å) and four longer (3.49 Å) Tb–Pd bond lengths. There are a spread of Tb–Al bond distances ranging from 3.07–3.21 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Pd, and two equivalent Al atoms.

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Materials Data on Tb2Mn12P7 by Materials Project

Tb2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent P atoms. All Tb–P bond lengths are 2.85 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent P atoms. All Tb–P bond lengths are 2.86 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.39 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.35 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.57 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 Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

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