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DOE OSTI2020

Materials Data on TbGe2Ir by Materials Project

TbIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are four shorter (3.25 Å) and two longer (3.28 Å) Tb–Ir bond lengths. There are a spread of Tb–Ge bond distances ranging from 2.96–3.51 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Tb–Ir bond lengths are 3.19 Å. There are a spread of Tb–Ge bond distances ranging from 3.27–3.42 Å. Ir is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Tb and two equivalent Ir atoms.

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Materials Data on TbGe2Pt by Materials Project

TbPtGe2 crystallizes in the orthorhombic Immm 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 six equivalent Pt and eight Ge atoms. There are four shorter (3.22 Å) and two longer (3.30 Å) Tb–Pt bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.02–3.07 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Tb–Pt bond lengths are 3.28 Å. There are a spread of Tb–Ge bond distances ranging from 3.26–3.44 Å. Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.66 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb4SiBr6 by Materials Project

Tb4SiBr6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to one Si and five Br atoms to form a mixture of corner and edge-sharing TbSiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Tb–Si bond length is 2.74 Å. There are four shorter (2.91 Å) and one longer (3.02 Å) Tb–Br bond lengths. In the second Tb site, Tb is bonded to two equivalent Si and four Br atoms to form a mixture of corner and edge-sharing TbSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. Both Tb–Si bond lengths are 2.80 Å. There are two shorter (2.97 Å) and two longer (2.99 Å) Tb–Br bond lengths. Si is bonded to six Tb atoms to form edge-sharing SiTb6 octahedra. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbGe2Pd by Materials Project

TbPdGe2 crystallizes in the orthorhombic Immm 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 four equivalent Pd and ten Ge atoms. All Tb–Pd bond lengths are 3.27 Å. There are a spread of Tb–Ge bond distances ranging from 3.27–3.41 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Pd and eight Ge atoms. There are four shorter (3.22 Å) and two longer (3.33 Å) Tb–Pd bond lengths. There are six shorter (3.03 Å) and two longer (3.09 Å) Tb–Ge bond lengths. Pd is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.49–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb4MgIr by Materials Project

MgTb4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of face and corner-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.33–3.56 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both Tb–Ir bond lengths are 2.83 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Tb–Ir bond lengths are 3.53 Å. In the third Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Tb–Ir bond lengths are 2.84 Å. Ir is bonded in a 6-coordinate geometry to nine Tb atoms.

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Materials Data on TbCoSn by Materials Project

TbCoSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to four Co and six Sn atoms. There are a spread of Tb–Co bond distances ranging from 2.94–3.05 Å. There are a spread of Tb–Sn bond distances ranging from 3.12–3.28 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four Co and six Sn atoms. There are a spread of Tb–Co bond distances ranging from 2.95–3.05 Å. There are a spread of Tb–Sn bond distances ranging from 3.12–3.28 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four Tb and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.65 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to four Tb and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.65 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Tb and four Co atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Tb and four Co atoms.

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Materials Data on TbNi by Materials Project

TbNi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.84–2.93 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.84–2.95 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.84–2.90 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.64 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ni atoms.

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Materials Data on Tb3Mg by Materials Project

MgTb3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. All Mg–Tb bond lengths are 3.33 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four equivalent Mg and four equivalent Tb atoms. All Tb–Tb bond lengths are 3.52 Å. In the second Tb site, Tb is bonded to twelve Tb atoms to form a mixture of corner and face-sharing TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.62 Å.

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Materials Data on TbNd3Fe34 by Materials Project

TbNd3Fe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.03–3.29 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.30 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.06–3.31 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.31 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbNd2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the second Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the third Fe site, Fe is bonded to one Tb, two Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeNd3Fe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTbNd2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the fourth Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the sixth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with fifteen FeTbNd2Fe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with ten FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the seventh Fe site, Fe is bonded to one Tb, two Nd, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbNd2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the eighth Fe site, Fe is bonded to one Tb, two Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeTbNd2Fe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with ten FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. In the ninth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the tenth Fe site, Fe is bonded to two Nd and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are four shorter (2.44 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNd2Fe9 cuboctahedra, edges with six FeTbNd2Fe9 cuboctahedra, and faces with ten FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the twelfth Fe site, Fe is bonded to two Nd and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the thirteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the fourteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the fifteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.48 Å. In the twentieth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. The Fe–Fe bond length is 2.49 Å. In the twenty-first Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. The Fe–Fe bond length is 2.51 Å. In the twenty-second Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. The Fe–Fe bond length is 2.49 Å.

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Materials Data on Tb6Al43V4 by Materials Project

Tb6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one V, and fifteen Al atoms. The Tb–Tb bond length is 3.44 Å. The Tb–V bond length is 3.52 Å. There are a spread of Tb–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VTb2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Tb and ten Al atoms to form distorted VTb2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.82 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VTb2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent VTb2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

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Materials Data on Tb4MgRh by Materials Project

MgTb4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of face and corner-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.32–3.57 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Tb–Rh bond lengths are 2.84 Å. In the second Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Rh atoms. Both Tb–Rh bond lengths are 2.84 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Rh atoms. Both Tb–Rh bond lengths are 3.54 Å. Rh is bonded in a 6-coordinate geometry to nine Tb atoms.

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Materials Data on Tb3Si3Ni by Materials Project

Tb3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Tb+3.33+ sites. In the first Tb+3.33+ site, Tb+3.33+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.95–3.10 Å. In the second Tb+3.33+ site, Tb+3.33+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing TbSi5 trigonal bipyramids. There are four shorter (2.96 Å) and one longer (3.05 Å) Tb–Si bond lengths. In the third Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.05–3.26 Å. Ni2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.22 Å) and two longer (2.32 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb+3.33+ and two equivalent Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb+3.33+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Tb+3.33+, one Ni2+, and two equivalent Si4- atoms.

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Materials Data on Tb3Ga8Au3 by Materials Project

Tb3Au3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Au and twelve Ga atoms to form distorted TbGa12Au4 cuboctahedra that share corners with four equivalent AuTb4Ga4Au4 cuboctahedra, faces with two equivalent TbGa12Au4 cuboctahedra, and faces with two equivalent AuTb4Ga4Au4 cuboctahedra. All Tb–Au bond lengths are 3.61 Å. There are eight shorter (3.24 Å) and four longer (3.27 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Au and ten Ga atoms. There are two shorter (3.19 Å) and two longer (3.34 Å) Tb–Au bond lengths. There are a spread of Tb–Ga bond distances ranging from 3.11–3.41 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Tb, four equivalent Au, and four equivalent Ga atoms to form distorted AuTb4Ga4Au4 cuboctahedra that share corners with four equivalent TbGa12Au4 cuboctahedra, faces with two equivalent TbGa12Au4 cuboctahedra, and faces with two equivalent AuTb4Ga4Au4 cuboctahedra. All Au–Au bond lengths are 2.92 Å. All Au–Ga bond lengths are 2.79 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Tb, two equivalent Au, and six Ga atoms. There are two shorter (2.62 Å) and four longer (2.86 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Tb, three Au, and three equivalent Ga atoms. There are two shorter (2.64 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Au, and three equivalent Ga atoms.

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Materials Data on Tb6Al39Cr8 by Materials Project

Tb6Cr8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, three Cr, and thirteen Al atoms. The Tb–Tb bond length is 3.45 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) Tb–Cr bond lengths. There are a spread of Tb–Al bond distances ranging from 3.01–3.42 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlTb2Al9Cr cuboctahedra. There are six shorter (2.61 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.45–2.74 Å. In the third Cr site, Cr is bonded to three equivalent Tb and nine Al atoms to form CrTb3Al9 cuboctahedra that share corners with three equivalent CrTb3Al9 cuboctahedra, edges with three equivalent AlTb2Al9Cr cuboctahedra, faces with two equivalent CrTb3Al9 cuboctahedra, and faces with three equivalent AlTb2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.62–2.79 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb, two equivalent Cr, and six Al atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, three Cr, and seven Al atoms. There are one shorter (2.88 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.86 Å) and four longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Tb, one Cr, and nine Al atoms to form distorted AlTb2Al9Cr cuboctahedra that share a cornercorner with one AlTb2Al9Cr cuboctahedra, an edgeedge with one AlTb2Al9Cr cuboctahedra, edges with two equivalent CrTb3Al9 cuboctahedra, faces with three CrAl12 cuboctahedra, and faces with four equivalent AlTb2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.91 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.92 Å.

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Materials Data on Tb6Al39V8 by Materials Project

Tb6V8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, three V, and thirteen Al atoms. The Tb–Tb bond length is 3.55 Å. There are two shorter (3.25 Å) and one longer (3.47 Å) Tb–V bond lengths. There are a spread of Tb–Al bond distances ranging from 3.03–3.46 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share faces with six equivalent AlTb2Al9V cuboctahedra. There are six shorter (2.66 Å) and six longer (2.80 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.52–2.74 Å. In the third V site, V is bonded to three equivalent Tb and nine Al atoms to form VTb3Al9 cuboctahedra that share corners with three equivalent VTb3Al9 cuboctahedra, edges with three equivalent AlTb2Al9V cuboctahedra, faces with two equivalent VTb3Al9 cuboctahedra, and faces with three equivalent AlTb2Al9V cuboctahedra. There are a spread of V–Al bond distances ranging from 2.67–2.78 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb, two equivalent V, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, three V, and seven Al atoms. There are one shorter (2.94 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent V and ten Al atoms. There are four shorter (2.87 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Tb, one V, and nine Al atoms to form distorted AlTb2Al9V cuboctahedra that share a cornercorner with one AlTb2Al9V cuboctahedra, an edgeedge with one AlTb2Al9V cuboctahedra, edges with two equivalent VTb3Al9 cuboctahedra, faces with three VAl12 cuboctahedra, and faces with four equivalent AlTb2Al9V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.78–2.93 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two V, and nine Al atoms. Both Al–Al bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3Ga8Ir3 by Materials Project

Tb3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ir and twelve Ga atoms to form distorted face-sharing TbGa12Ir4 cuboctahedra. All Tb–Ir bond lengths are 3.52 Å. All Tb–Ga bond lengths are 3.22 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Tb–Ir bond lengths. There are four shorter (3.06 Å) and four longer (3.17 Å) Tb–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Tb and six Ga atoms. There are two shorter (2.57 Å) and four longer (2.61 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Tb, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.72 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.56 Å.

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DOE OSTI2020

Materials Data on Tb4MgRu by Materials Project

MgTb4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of corner and face-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. There are three shorter (3.34 Å) and six longer (3.58 Å) Mg–Tb bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Tb–Ru bond lengths are 2.84 Å. In the second Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both Tb–Ru bond lengths are 2.79 Å. In the third Tb site, Tb is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ru atoms. Both Tb–Ru bond lengths are 3.53 Å. Ru is bonded in a 6-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Al43Mo4 by Materials Project

Tb6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Mo, and fifteen Al atoms. The Tb–Tb bond length is 3.43 Å. The Tb–Mo bond length is 3.51 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.45 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tb, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.07 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tb and nine Al atoms to form a mixture of corner and face-sharing AlTb3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tb, one Mo, and seven Al atoms. The Al–Al bond length is 2.83 Å.

36 MATERIALS SCIENCE↗