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DOE OSTI2020

Materials Data on Tb4Mg3Co2 by Materials Project

Tb4Mg3Co2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to one Mg, eight Tb, and one Co atom. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Tb bond distances ranging from 3.29–3.54 Å. The Mg–Co bond length is 3.08 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Tb and two equivalent Co atoms. There are four shorter (3.18 Å) and four longer (3.40 Å) Mg–Tb bond lengths. Both Mg–Co bond lengths are 3.03 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to six Mg and four equivalent Co atoms. There are two shorter (2.85 Å) and two longer (2.92 Å) Tb–Co bond lengths. In the second Tb site, Tb is bonded in a distorted L-shaped geometry to six Mg and two equivalent Co atoms. Both Tb–Co bond lengths are 2.68 Å. Co is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Co atom. The Co–Co bond length is 2.32 Å.

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Materials Data on Tb2AlGe3 by Materials Project

Tb2AlGe3 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 in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Tb–Al bond lengths are 3.37 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.35 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 2.98–3.07 Å. Al is bonded to two equivalent Tb and four Ge atoms to form distorted AlTb2Ge4 tetrahedra that share corners with two equivalent GeTb4Al3 pentagonal bipyramids and edges with four equivalent AlTb2Ge4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.69 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Tb and three equivalent Al atoms to form distorted GeTb4Al3 pentagonal bipyramids that share corners with two equivalent AlTb2Ge4 tetrahedra and edges with six equivalent GeTb4Al3 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, one Al, and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Tb and two equivalent Ge atoms.

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Materials Data on Cs2Tb6Te7N2 by Materials Project

Cs2Tb6N2Te7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.37 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.29 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.26 Å. In the third Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.15–3.20 Å. In the fourth Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.18–3.20 Å. In the fifth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.56 Å. In the second N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.55 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to two Cs1+, four Tb3+, and two N3- atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms.

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Materials Data on Cs2Tb6Te7N2 by Materials Project

Cs2Tb6N2Te7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–4.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.36 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.17 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.27 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.27 Å. In the third Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.17–3.19 Å. In the fourth Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.17–3.20 Å. In the fifth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.55 Å. In the second N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.56 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to two Cs1+, four Tb3+, and two N3- atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms.

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Materials Data on TbAl9(Fe2Si3)2 by Materials Project

TbAl9(Fe2Si3)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six Fe, eight Al, and six Si atoms. There are two shorter (3.16 Å) and four longer (3.33 Å) Tb–Fe bond lengths. There are two shorter (3.00 Å) and six longer (3.09 Å) Tb–Al bond lengths. There are a spread of Tb–Si bond distances ranging from 3.00–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, six Al, and four Si atoms. There are a spread of Fe–Al bond distances ranging from 2.59–2.84 Å. There are two shorter (2.40 Å) and two longer (2.41 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, seven Al, and two equivalent Si atoms. There are a spread of Fe–Al bond distances ranging from 2.43–2.54 Å. Both Fe–Si bond lengths are 2.31 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Tb, three Fe, two equivalent Al, and five Si atoms. Both Al–Al bond lengths are 2.64 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.81 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe, two equivalent Al, and two equivalent Si atoms. Both Al–Al bond lengths are 2.92 Å. Both Al–Si bond lengths are 2.93 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Tb, three Fe, four Al, and three equivalent Si atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Al–Al bond lengths. There are one shorter (2.65 Å) and two longer (2.71 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one Tb, three Fe, two Al, and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.57–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Tb, two equivalent Fe, six Al, and two Si atoms. There are one shorter (2.39 Å) and one longer (2.57 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to one Tb, two equivalent Fe, four Al, and three equivalent Si atoms. There are two shorter (2.58 Å) and one longer (2.73 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to one Tb, two equivalent Fe, five Al, and one Si atom.

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Materials Data on Tb3Co2Ge3 by Materials Project

Tb3Co2Ge3 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 11-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Tb–Co bond distances ranging from 3.02–3.16 Å. There are a spread of Tb–Ge bond distances ranging from 2.99–3.22 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Co and five Ge atoms. All Tb–Co bond lengths are 3.11 Å. There are a spread of Tb–Ge bond distances ranging from 2.94–3.21 Å. Co is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.92 Å.

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Materials Data on Tb3Nd by Materials Project

Tb3Nd is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Nd atoms to form TbTb8Nd4 cuboctahedra that share corners with twelve equivalent TbTb8Nd4 cuboctahedra, edges with eight equivalent NdTb12 cuboctahedra, edges with sixteen TbTb8Nd4 cuboctahedra, faces with four equivalent NdTb12 cuboctahedra, and faces with fourteen TbTb8Nd4 cuboctahedra. All Tb–Tb bond lengths are 3.59 Å. All Tb–Nd bond lengths are 3.59 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Nd atoms to form TbTb8Nd4 cuboctahedra that share corners with four equivalent TbTb8Nd4 cuboctahedra, corners with eight equivalent NdTb12 cuboctahedra, edges with twenty-four TbTb8Nd4 cuboctahedra, faces with six equivalent NdTb12 cuboctahedra, and faces with twelve TbTb8Nd4 cuboctahedra. All Tb–Nd bond lengths are 3.59 Å. Nd is bonded to twelve Tb atoms to form NdTb12 cuboctahedra that share corners with four equivalent NdTb12 cuboctahedra, corners with eight equivalent TbTb8Nd4 cuboctahedra, edges with eight equivalent NdTb12 cuboctahedra, edges with sixteen equivalent TbTb8Nd4 cuboctahedra, faces with four equivalent NdTb12 cuboctahedra, and faces with fourteen TbTb8Nd4 cuboctahedra.

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Materials Data on Tb3Sm by Materials Project

Tb3Sm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Sm atoms to form TbTb8Sm4 cuboctahedra that share corners with twelve equivalent TbTb8Sm4 cuboctahedra, edges with eight equivalent SmTb12 cuboctahedra, edges with sixteen TbTb8Sm4 cuboctahedra, faces with four equivalent SmTb12 cuboctahedra, and faces with fourteen TbTb8Sm4 cuboctahedra. All Tb–Tb bond lengths are 3.58 Å. All Tb–Sm bond lengths are 3.58 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Sm atoms to form TbTb8Sm4 cuboctahedra that share corners with four equivalent TbTb8Sm4 cuboctahedra, corners with eight equivalent SmTb12 cuboctahedra, edges with twenty-four TbTb8Sm4 cuboctahedra, faces with six equivalent SmTb12 cuboctahedra, and faces with twelve TbTb8Sm4 cuboctahedra. All Tb–Sm bond lengths are 3.58 Å. Sm is bonded to twelve Tb atoms to form SmTb12 cuboctahedra that share corners with four equivalent SmTb12 cuboctahedra, corners with eight equivalent TbTb8Sm4 cuboctahedra, edges with eight equivalent SmTb12 cuboctahedra, edges with sixteen equivalent TbTb8Sm4 cuboctahedra, faces with four equivalent SmTb12 cuboctahedra, and faces with fourteen TbTb8Sm4 cuboctahedra.

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Materials Data on Tb3Ce by Materials Project

Tb3Ce is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Ce atoms to form TbTb8Ce4 cuboctahedra that share corners with twelve equivalent TbTb8Ce4 cuboctahedra, edges with eight equivalent CeTb12 cuboctahedra, edges with sixteen TbTb8Ce4 cuboctahedra, faces with four equivalent CeTb12 cuboctahedra, and faces with fourteen TbTb8Ce4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.54 Å) Tb–Tb bond lengths. All Tb–Ce bond lengths are 3.52 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Ce atoms to form TbTb8Ce4 cuboctahedra that share corners with four equivalent TbTb8Ce4 cuboctahedra, corners with eight equivalent CeTb12 cuboctahedra, edges with twenty-four TbTb8Ce4 cuboctahedra, faces with six equivalent CeTb12 cuboctahedra, and faces with twelve TbTb8Ce4 cuboctahedra. All Tb–Ce bond lengths are 3.54 Å. Ce is bonded to twelve Tb atoms to form CeTb12 cuboctahedra that share corners with four equivalent CeTb12 cuboctahedra, corners with eight equivalent TbTb8Ce4 cuboctahedra, edges with eight equivalent CeTb12 cuboctahedra, edges with sixteen equivalent TbTb8Ce4 cuboctahedra, faces with four equivalent CeTb12 cuboctahedra, and faces with fourteen TbTb8Ce4 cuboctahedra.

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Materials Data on Tb3Pr by Materials Project

Tb3Pr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with twelve equivalent TbTb8Pr4 cuboctahedra, edges with eight equivalent PrTb12 cuboctahedra, edges with sixteen TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with fourteen TbTb8Pr4 cuboctahedra. There are four shorter (3.60 Å) and four longer (3.61 Å) Tb–Tb bond lengths. All Tb–Pr bond lengths are 3.60 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with four equivalent TbTb8Pr4 cuboctahedra, corners with eight equivalent PrTb12 cuboctahedra, edges with twenty-four TbTb8Pr4 cuboctahedra, faces with six equivalent PrTb12 cuboctahedra, and faces with twelve TbTb8Pr4 cuboctahedra. All Tb–Pr bond lengths are 3.61 Å. Pr is bonded to twelve Tb atoms to form PrTb12 cuboctahedra that share corners with four equivalent PrTb12 cuboctahedra, corners with eight equivalent TbTb8Pr4 cuboctahedra, edges with eight equivalent PrTb12 cuboctahedra, edges with sixteen equivalent TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with fourteen TbTb8Pr4 cuboctahedra.

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Materials Data on KTb(N2O7)2 by Materials Project

KTb(N2O7)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.08 Å. Tb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.94 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Tb, and one N atom. In the second O site, O is bonded in a distorted T-shaped geometry to one K, one Tb, and one N atom. In the third O site, O is bonded in a single-bond geometry to one K and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Tb and one N atom. In the fifth O site, O is bonded in a water-like geometry to one Tb and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Tb and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Tb and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one K and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Tb and one O atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one K, one Tb, and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, one Tb, and one N atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Tb and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom.

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Materials Data on Tb3Te by Materials Project

Tb3Te is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Te atoms to form distorted TbTb8Te4 cuboctahedra that share corners with twelve equivalent TbTb8Te4 cuboctahedra, edges with eight equivalent TbTb8Te4 cuboctahedra, edges with eight equivalent TeTb12 cuboctahedra, faces with four equivalent TeTb12 cuboctahedra, and faces with ten equivalent TbTb8Te4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.52 Å) Tb–Tb bond lengths. All Tb–Te bond lengths are 3.52 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to eight equivalent Tb and four equivalent Te atoms. All Tb–Te bond lengths are 3.30 Å. Te is bonded to twelve Tb atoms to form TeTb12 cuboctahedra that share corners with four equivalent TeTb12 cuboctahedra, edges with eight equivalent TeTb12 cuboctahedra, edges with sixteen equivalent TbTb8Te4 cuboctahedra, faces with four equivalent TeTb12 cuboctahedra, and faces with eight equivalent TbTb8Te4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3Pr by Materials Project

Tb3Pr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with four equivalent PrTb12 cuboctahedra, corners with fourteen TbTb8Pr4 cuboctahedra, edges with six equivalent PrTb12 cuboctahedra, edges with twelve TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with sixteen TbTb8Pr4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.60–3.67 Å. There are two shorter (3.62 Å) and two longer (3.64 Å) Tb–Pr bond lengths. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with four equivalent PrTb12 cuboctahedra, corners with fourteen TbTb8Pr4 cuboctahedra, edges with six equivalent PrTb12 cuboctahedra, edges with twelve equivalent TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with sixteen TbTb8Pr4 cuboctahedra. There are two shorter (3.62 Å) and two longer (3.64 Å) Tb–Pr bond lengths. Pr is bonded to twelve Tb atoms to form PrTb12 cuboctahedra that share corners with six equivalent PrTb12 cuboctahedra, corners with twelve equivalent TbTb8Pr4 cuboctahedra, edges with eighteen TbTb8Pr4 cuboctahedra, faces with eight equivalent PrTb12 cuboctahedra, and faces with twelve TbTb8Pr4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3Ge3Ru2 by Materials Project

Tb3Ru2Ge3 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 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Tb–Ru bond distances ranging from 3.10–3.23 Å. There are a spread of Tb–Ge bond distances ranging from 3.04–3.46 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ru and five Ge atoms. All Tb–Ru bond lengths are 3.29 Å. There are a spread of Tb–Ge bond distances ranging from 2.95–3.42 Å. Ru is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.71 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.83 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
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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↗
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Materials Data on Tb3Bi by Materials Project

Tb3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Bi atoms to form distorted TbTb8Bi4 cuboctahedra that share corners with twelve equivalent TbTb8Bi4 cuboctahedra, edges with eight equivalent TbTb8Bi4 cuboctahedra, edges with eight equivalent BiTb12 cuboctahedra, faces with four equivalent BiTb12 cuboctahedra, and faces with ten equivalent TbTb8Bi4 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.56 Å) Tb–Tb bond lengths. All Tb–Bi bond lengths are 3.56 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to eight equivalent Tb and four equivalent Bi atoms. All Tb–Bi bond lengths are 3.35 Å. Bi is bonded to twelve Tb atoms to form BiTb12 cuboctahedra that share corners with four equivalent BiTb12 cuboctahedra, edges with eight equivalent BiTb12 cuboctahedra, edges with sixteen equivalent TbTb8Bi4 cuboctahedra, faces with four equivalent BiTb12 cuboctahedra, and faces with eight equivalent TbTb8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ni7 by Materials Project

Ni7Tb2 crystallizes in the hexagonal P6_3/mmc 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 Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.81–3.13 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Tb and six equivalent Ni atoms to form NiTb6Ni6 cuboctahedra that share corners with twelve equivalent NiTb5Ni7 cuboctahedra, edges with six equivalent NiTb6Ni6 cuboctahedra, and faces with eighteen equivalent NiTb5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with sixteen NiTb5Ni7 cuboctahedra, edges with ten NiTb5Ni7 cuboctahedra, and faces with ten NiTb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.47 Å. In the fourth Ni site, Ni is bonded to five Tb and seven Ni atoms to form distorted NiTb5Ni7 cuboctahedra that share corners with seventeen NiTb6Ni6 cuboctahedra, edges with eight NiTb4Ni8 cuboctahedra, and faces with fourteen NiTb6Ni6 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(GeRh)2 by Materials Project

Tb3(RhGe)2 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 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.04 Å) and two longer (3.08 Å) Tb–Rh bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.03–3.32 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Tb–Rh bond distances ranging from 2.92–3.15 Å. There are a spread of Tb–Ge bond distances ranging from 3.01–3.37 Å. Rh is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Tb and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗