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Materials Data on TbScSi2 by Materials Project

TbScSi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.88–3.08 Å. Sc is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.88–3.04 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Tb, four equivalent Sc, and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb, three equivalent Sc, and two equivalent Si atoms.

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Materials Data on TbSI by Materials Project

TbSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. All Tb–S bond lengths are 2.63 Å. There are a spread of Tb–I bond distances ranging from 3.64–3.68 Å. In the second Tb3+ site, Tb3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Tb–S bond lengths are 2.63 Å. All Tb–I bond lengths are 3.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Tb3+ and six I1- atoms. There are four shorter (3.67 Å) and two longer (3.68 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Tb3+ and six equivalent I1- atoms. All S–I bond lengths are 3.65 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Tb3+ and six S2- atoms to form a mixture of distorted face and edge-sharing ITb6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Tb3+ and six equivalent S2- atoms to form a mixture of distorted face and edge-sharing ITb6S6 cuboctahedra.

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Materials Data on Tb2MgS4 by Materials Project

MgTb2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four TbS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four TbS6 octahedra, and edges with three TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.54–2.82 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four TbS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four TbS6 octahedra, and edges with three TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Mg–S bond distances ranging from 2.55–2.74 Å. There are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent TbS6 octahedra, corners with four TbS7 pentagonal bipyramids, an edgeedge with one TbS6 octahedra, edges with four MgS6 octahedra, and edges with three TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Tb–S bond distances ranging from 2.70–2.77 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent TbS6 octahedra, corners with four TbS7 pentagonal bipyramids, an edgeedge with one TbS6 octahedra, edges with four MgS6 octahedra, and edges with three TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Tb–S bond distances ranging from 2.68–2.79 Å. In the third Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four TbS6 octahedra, edges with three MgS6 octahedra, edges with three TbS6 octahedra, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Tb–S bond distances ranging from 2.73–3.03 Å. In the fourth Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four TbS6 octahedra, edges with three MgS6 octahedra, edges with three TbS6 octahedra, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Tb–S bond distances ranging from 2.73–3.03 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted STb3Mg2 trigonal bipyramids that share corners with two equivalent STb3Mg2 square pyramids, corners with three equivalent STb3Mg tetrahedra, corners with two equivalent STb3Mg2 trigonal bipyramids, edges with five STb3Mg2 square pyramids, and edges with three STb3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted STb3Mg2 trigonal bipyramids that share corners with six STb3Mg2 square pyramids, corners with two equivalent STb3Mg tetrahedra, corners with two equivalent STb3Mg2 trigonal bipyramids, edges with three STb3Mg2 square pyramids, an edgeedge with one STb3Mg tetrahedra, and edges with three STb3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted STb3Mg2 square pyramids that share a cornercorner with one STb3Mg tetrahedra, corners with eight STb3Mg2 trigonal bipyramids, edges with four STb3Mg2 square pyramids, an edgeedge with one STb3Mg tetrahedra, and edges with two STb3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted STb3Mg2 square pyramids that share corners with two equivalent STb4Mg square pyramids, a cornercorner with one STb3Mg tetrahedra, corners with six STb3Mg2 trigonal bipyramids, edges with three STb3Mg2 square pyramids, an edgeedge with one STb3Mg tetrahedra, and edges with three STb3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Tb3+ atoms to form distorted STb4Mg square pyramids that share corners with two equivalent STb3Mg2 square pyramids, corners with two equivalent STb3Mg tetrahedra, corners with two equivalent STb4Mg trigonal bipyramids, edges with three STb3Mg2 square pyramids, an edgeedge with one STb3Mg tetrahedra, and edges with five STb3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Tb3+ atoms to form distorted STb4Mg trigonal bipyramids that share corners with eight STb3Mg2 square pyramids, corners with three equivalent STb3Mg tetrahedra, edges with two STb3Mg2 square pyramids, and edges with four STb3Mg2 trigonal bipyramids.

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Materials Data on Tb2MgSe4 by Materials Project

MgTb2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTb2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TbSe6 octahedra, and corners with six TbSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mg–Se bond distances ranging from 2.57–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five TbSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent TbSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.81–2.86 Å. There are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to four Se2- atoms to form TbSe4 tetrahedra that share a cornercorner with one TbSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TbSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Tb–Se bond distances ranging from 2.71–2.75 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four TbSe4 tetrahedra, edges with two equivalent TbSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Tb–Se bond distances ranging from 2.88–2.96 Å. In the third Tb3+ site, Tb3+ is bonded to four Se2- atoms to form TbSe4 tetrahedra that share a cornercorner with one TbSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TbSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Tb–Se bond distances ranging from 2.71–2.75 Å. In the fourth Tb3+ site, Tb3+ is bonded to four Se2- atoms to form TbSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TbSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TbSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Tb–Se bond distances ranging from 2.72–2.74 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Tb3+ atoms to form distorted SeTb2Mg2 tetrahedra that share corners with seven SeTb3Mg tetrahedra and edges with two SeTb2Mg2 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Tb3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tb3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Tb3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tb3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tb3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg tetrahedra that share corners with six SeTb2Mg2 tetrahedra and edges with two SeTb3Mg tetrahedra. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Tb3+ atoms to form distorted SeTb2Mg2 tetrahedra that share corners with five SeTb2Mg2 tetrahedra and edges with three SeTb3Mg tetrahedra.

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Materials Data on TbMgGa by Materials Project

MgTbGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Ga atoms. There are two shorter (2.83 Å) and two longer (2.85 Å) Mg–Ga bond lengths. Tb is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.08 Å) and four longer (3.12 Å) Tb–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tb atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tb atoms.

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Materials Data on Tb4Ga12Ag by Materials Project

Tb4AgGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with twelve equivalent TbGa12 cuboctahedra, faces with six equivalent TbGa12 cuboctahedra, and faces with two equivalent AgGa6 octahedra. There are six shorter (3.09 Å) and six longer (3.13 Å) Tb–Ga bond lengths. Ag is bonded to six equivalent Ga atoms to form AgGa6 octahedra that share faces with eight equivalent TbGa12 cuboctahedra. All Ag–Ga bond lengths are 2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.77 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tb, one Ag, and four equivalent Ga atoms.

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Materials Data on TbSn2 by Materials Project

Sn2Tb is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.17–3.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å.

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Materials Data on Tb4Si7 by Materials Project

Tb4Si7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to nine Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 2.93–3.32 Å. In the second Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.04–3.27 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to nine Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 2.93–3.31 Å. In the fourth Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.04–3.27 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.40 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tb3+ and two Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.33 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tb3+ and two Si+1.71- atoms. The Si–Si bond length is 2.47 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. The Si–Si bond length is 2.33 Å.

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Materials Data on Tb4Te3N2 by Materials Project

Tb4N2Te3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted L-shaped geometry to two N3- and four Te2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.09–3.53 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted L-shaped geometry to two N3- and four Te2- atoms. Both Tb–N bond lengths are 2.25 Å. There are a spread of Tb–Te bond distances ranging from 3.09–3.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Tb3+ atoms to form edge-sharing NTb4 tetrahedra. In the second N3- site, N3- is bonded to four Tb3+ atoms to form distorted edge-sharing NTb4 tetrahedra. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms.

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Materials Data on TbH18(BrO6)3 by Materials Project

Tb(H2O)9(BrO3)3 crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of six hypobromous acid;dihydrate molecules and two Tb(H2O)9 clusters. In each Tb(H2O)9 cluster, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.42–2.47 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms.

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Materials Data on Tb4Ga12Fe by Materials Project

Tb4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with twelve equivalent TbGa12 cuboctahedra, edges with twelve equivalent GaTb4Ga8 cuboctahedra, faces with six equivalent TbGa12 cuboctahedra, faces with six equivalent GaTb4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Tb–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaTb4Ga8 cuboctahedra and faces with eight equivalent TbGa12 cuboctahedra. All Fe–Ga bond lengths are 2.44 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tb and eight Ga atoms to form distorted GaTb4Ga8 cuboctahedra that share corners with four equivalent GaTb4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent TbGa12 cuboctahedra, edges with eight equivalent GaTb4Ga8 cuboctahedra, faces with four equivalent TbGa12 cuboctahedra, and faces with six equivalent GaTb4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.85 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Fe, and four equivalent Ga atoms.

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Materials Data on TbMgIn by Materials Project

MgTbIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four In atoms. There are two shorter (2.92 Å) and two longer (2.97 Å) Mg–In bond lengths. Tb is bonded in a 5-coordinate geometry to five In atoms. There are four shorter (3.24 Å) and one longer (3.25 Å) Tb–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tb atoms. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tb atoms.

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Materials Data on TbRe2 by Materials Project

TbRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.16 Å) and nine longer (3.19 Å) Tb–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Tb and six equivalent Re atoms to form a mixture of corner, edge, and face-sharing ReTb6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Tb and six Re atoms to form a mixture of corner, edge, and face-sharing ReTb6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.80 Å) Re–Re bond lengths.

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Materials Data on TbRu2 by Materials Project

TbRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Tb–Ru bond distances ranging from 3.10–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Tb and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuTb6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.74 Å. In the second Ru site, Ru is bonded to six equivalent Tb and six Ru atoms to form a mixture of face, edge, and corner-sharing RuTb6Ru6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.71 Å) Ru–Ru bond lengths.

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Materials Data on TbGa6 by Materials Project

TbGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing TbGa12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.25 Å) Tb–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tb and five Ga atoms. There are one shorter (2.43 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Tb and three Ga atoms. The Ga–Ga bond length is 2.50 Å.

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Materials Data on Tb2Pr2O5 by Materials Project

Tb2Pr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to five O atoms to form TbO5 square pyramids that share corners with five equivalent TbO5 square pyramids and faces with four equivalent PrO12 cuboctahedra. There are one shorter (2.12 Å) and four longer (2.20 Å) Tb–O bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pr–O bond lengths are 2.90 Å. In the second Pr site, Pr is bonded to twelve O atoms to form PrO12 cuboctahedra that share corners with four equivalent PrO12 cuboctahedra, faces with four equivalent PrO12 cuboctahedra, and faces with eight equivalent TbO5 square pyramids. There are eight shorter (3.01 Å) and four longer (3.11 Å) Pr–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Tb and four Pr atoms to form a mixture of distorted corner, edge, and face-sharing OTb2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to two equivalent Tb and four equivalent Pr atoms.

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Materials Data on Tb2MgSe4 by Materials Project

MgTb2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one TbSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TbSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TbSe6 octahedra, and edges with three TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Mg–Se bond distances ranging from 2.67–2.96 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one TbSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TbSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TbSe6 octahedra, and edges with three TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.70–2.87 Å. There are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TbSe6 octahedra, corners with four TbSe7 pentagonal bipyramids, an edgeedge with one TbSe6 octahedra, edges with four MgSe6 octahedra, and edges with three TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Tb–Se bond distances ranging from 2.83–2.89 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TbSe6 octahedra, corners with four TbSe7 pentagonal bipyramids, an edgeedge with one TbSe6 octahedra, edges with four MgSe6 octahedra, and edges with three TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Tb–Se bond distances ranging from 2.82–2.93 Å. In the third Tb3+ site, Tb3+ is bonded to seven Se2- atoms to form distorted TbSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four TbSe6 octahedra, edges with three MgSe6 octahedra, edges with three TbSe6 octahedra, and faces with two equivalent TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–68°. There are a spread of Tb–Se bond distances ranging from 2.87–3.14 Å. In the fourth Tb3+ site, Tb3+ is bonded to seven Se2- atoms to form distorted TbSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four TbSe6 octahedra, edges with three MgSe6 octahedra, edges with three TbSe6 octahedra, and faces with two equivalent TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Tb–Se bond distances ranging from 2.86–3.17 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg2 trigonal bipyramids that share corners with two equivalent SeTb3Mg2 square pyramids, corners with three equivalent SeTb3Mg tetrahedra, corners with two equivalent SeTb3Mg2 trigonal bipyramids, edges with five SeTb3Mg2 square pyramids, and edges with three SeTb3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg2 trigonal bipyramids that share corners with six SeTb3Mg2 square pyramids, corners with two equivalent SeTb3Mg tetrahedra, corners with two equivalent SeTb3Mg2 trigonal bipyramids, edges with three SeTb3Mg2 square pyramids, an edgeedge with one SeTb3Mg tetrahedra, and edges with three SeTb3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Tb3+ atoms to form a mixture of distorted corner and edge-sharing SeTb3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg2 square pyramids that share a cornercorner with one SeTb3Mg tetrahedra, corners with eight SeTb3Mg2 trigonal bipyramids, edges with four SeTb3Mg2 square pyramids, an edgeedge with one SeTb3Mg tetrahedra, and edges with two SeTb3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg2 square pyramids that share corners with two equivalent SeTb4Mg square pyramids, a cornercorner with one SeTb3Mg tetrahedra, corners with six SeTb3Mg2 trigonal bipyramids, edges with three SeTb3Mg2 square pyramids, an edgeedge with one SeTb3Mg tetrahedra, and edges with three SeTb3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Tb3+ atoms to form distorted SeTb4Mg square pyramids that share corners with two equivalent SeTb3Mg2 square pyramids, corners with two equivalent SeTb3Mg tetrahedra, corners with two equivalent SeTb4Mg trigonal bipyramids, edges with three SeTb3Mg2 square pyramids, an edgeedge with one SeTb3Mg tetrahedra, and edges with five SeTb3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Tb3+ atoms to form distorted SeTb4Mg trigonal bipyramids that share corners with eight SeTb3Mg2 square pyramids, corners with three equivalent SeTb3Mg tetrahedra, edges with two SeTb3Mg2 square pyramids, and edges with four SeTb3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Tb by Materials Project

TbLa3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve La atoms to form TbLa12 cuboctahedra that share corners with four equivalent TbLa12 cuboctahedra, corners with eight equivalent LaLa8Tb4 cuboctahedra, edges with eight equivalent TbLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tb4 cuboctahedra, faces with four equivalent TbLa12 cuboctahedra, and faces with fourteen LaLa8Tb4 cuboctahedra. There are four shorter (3.70 Å) and eight longer (3.72 Å) Tb–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Tb and eight La atoms to form LaLa8Tb4 cuboctahedra that share corners with twelve equivalent LaLa8Tb4 cuboctahedra, edges with eight equivalent TbLa12 cuboctahedra, edges with sixteen LaLa8Tb4 cuboctahedra, faces with four equivalent TbLa12 cuboctahedra, and faces with fourteen LaLa8Tb4 cuboctahedra. There are four shorter (3.70 Å) and four longer (3.72 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Tb and eight equivalent La atoms to form LaLa8Tb4 cuboctahedra that share corners with four equivalent LaLa8Tb4 cuboctahedra, corners with eight equivalent TbLa12 cuboctahedra, edges with twenty-four LaLa8Tb4 cuboctahedra, faces with six equivalent TbLa12 cuboctahedra, and faces with twelve LaLa8Tb4 cuboctahedra.

36 MATERIALS SCIENCE↗