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DOE OSTI2020

Materials Data on Tb3(CuSi)4 by Materials Project

Tb3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.96 Å) and four longer (3.00 Å) Tb–Si bond lengths. In the second Tb3+ site, Tb3+ is bonded to six Si4- atoms to form edge-sharing TbSi6 octahedra. There are four shorter (2.93 Å) and two longer (2.97 Å) Tb–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Si bond distances ranging from 2.45–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Tb3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Tb3+ and six equivalent Cu+1.75+ atoms.

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Materials Data on Tb5AgS8 by Materials Project

Tb5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.08 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.98 Å) Tb–S bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.78 Å) and four longer (3.14 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Ag1+ atom.

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Materials Data on LiTbSe2 by Materials Project

LiTbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent TbSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.86 Å) and two longer (2.92 Å) Li–Se bond lengths. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent TbSe6 octahedra, edges with four equivalent TbSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.86 Å) and two longer (2.87 Å) Tb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Tb3+ atoms to form a mixture of corner and edge-sharing SeLi3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Tb3+ atoms to form a mixture of corner and edge-sharing SeLi3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Tb3+ atoms to form a mixture of corner and edge-sharing SeLi3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Tb3+ atoms to form a mixture of corner and edge-sharing SeLi3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.86 Å) and one longer (2.92 Å) Se–Li bond lengths. There are two shorter (2.86 Å) and one longer (2.87 Å) Se–Tb bond lengths.

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Materials Data on TbPS4 by Materials Project

TbPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.01 Å) Tb–S bond lengths. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) Tb–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Tb3+ and one P5+ atom.

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Materials Data on TbHO2 by Materials Project

TbOOH crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Tb–H bond lengths are 2.52 Å. There are a spread of Tb–O bond distances ranging from 2.27–2.37 Å. H1+ is bonded in a single-bond geometry to two equivalent Tb3+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one H1+ atom.

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Materials Data on Ba2Tb2Ti2Cu2O11 by Materials Project

Tb2Ba2Cu2Ti2O11 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent TbO12 cuboctahedra, a faceface with one TbO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.19 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.44 Å. In the second Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form TbO12 cuboctahedra that share corners with four equivalent TbO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent TbO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.61 Å) and four longer (2.76 Å) Tb–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There is one shorter (1.88 Å) and five longer (1.97 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and one longer (2.50 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Tb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Cu2+ atoms.

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Materials Data on Tb2Au5F21 by Materials Project

Tb2Au5F21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tb–F bond distances ranging from 2.17–2.52 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tb–F bond distances ranging from 2.17–2.48 Å. There are five inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–2.00 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. In the fourth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the fifth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Au–F bond length. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Tb3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Tb3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Tb3+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Tb3+ and one Au3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Tb3+ and one Au3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom.

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Materials Data on Tb2Si5Os3 by Materials Project

Tb2Os3Si5 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 1-coordinate geometry to four Os+0.67- and nine Si+0.80- atoms. There are two shorter (3.19 Å) and two longer (3.27 Å) Tb–Os bond lengths. There are a spread of Tb–Si bond distances ranging from 2.82–3.18 Å. There are two inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded in a 6-coordinate geometry to two equivalent Tb3+ and six Si+0.80- atoms. There are a spread of Os–Si bond distances ranging from 2.46–2.49 Å. In the second Os+0.67- site, Os+0.67- is bonded in a 12-coordinate geometry to four equivalent Tb3+ and six Si+0.80- atoms. There are four shorter (2.42 Å) and two longer (2.63 Å) Os–Si bond lengths. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Os+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 7-coordinate geometry to three equivalent Tb3+, four Os+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.57 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Os+0.67-, and four Si+0.80- atoms. Both Si–Si bond lengths are 2.85 Å.

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Materials Data on TbSeClO3 by Materials Project

TbSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TbCl2O5 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.23–2.40 Å. There are one shorter (2.76 Å) and one longer (2.78 Å) Tb–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms.

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Materials Data on Rb2Li14Tb3O14 by Materials Project

Rb2Li14Tb3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (3.17 Å) and two longer (3.33 Å) Rb–O bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TbO6 octahedra, corners with seven LiO4 tetrahedra, edges with two TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three TbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TbO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–40°. All Li–O bond lengths are 1.97 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with eight LiO4 tetrahedra, edges with two equivalent TbO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.30 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with ten LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with six LiO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.38 Å) Tb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one Tb4+ atom. In the second O2- site, O2- is bonded to six Li1+ and one Tb4+ atom to form distorted OLi6Tb hexagonal pyramids that share a cornercorner with one OLi6Tb hexagonal pyramid, an edgeedge with one OLi6Tb hexagonal pyramid, and edges with four equivalent OLi3Tb2 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, four Li1+, and one Tb4+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and two Tb4+ atoms to form distorted OLi3Tb2 square pyramids that share corners with two equivalent OLi3Tb2 square pyramids, edges with two equivalent OLi6Tb hexagonal pyramids, and an edgeedge with one OLi3Tb2 square pyramid.

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Materials Data on TbCl2F by Materials Project

TbCl2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a distorted water-like geometry to six equivalent Cl1- and two equivalent F1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.82–2.89 Å. Both Tb–F bond lengths are 2.19 Å. Cl1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms. F1- is bonded in a linear geometry to two equivalent Tb3+ atoms.

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Materials Data on BaTbF6 by Materials Project

BaTbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.01 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.41 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.21–2.44 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Tb4+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Tb4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Tb4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Tb4+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Tb4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Tb4+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb4+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Tb4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb4+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Tb4+ atom.

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Materials Data on TbOF by Materials Project

TbOF crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. There are a spread of Tb–O bond distances ranging from 2.17–2.38 Å. There are two shorter (2.27 Å) and one longer (2.42 Å) Tb–F bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms. F1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms.

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Materials Data on CsTbZnTe3 by Materials Project

CsTbZnTe3 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 3.92–4.24 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 3.92–4.24 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (3.11 Å) and two longer (3.12 Å) Tb–Te bond lengths. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four ZnTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Tb–Te bond distances ranging from 3.11–3.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are a spread of Zn–Te bond distances ranging from 2.66–2.78 Å. In the second Zn2+ site, Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four TbTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.78 Å) Zn–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Tb3+, and two equivalent Zn2+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Tb3+, and one Zn2+ atom.

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Materials Data on TbH2Br by Materials Project

TbH2Br crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three TbH2Br sheets oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 10-coordinate geometry to seven H1- and three equivalent Br1- atoms. There are a spread of Tb–H bond distances ranging from 2.19–2.40 Å. All Tb–Br bond lengths are 2.92 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Tb3+ atoms. In the second H1- site, H1- is bonded to four equivalent Tb3+ atoms to form a mixture of corner and edge-sharing HTb4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms.

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Materials Data on Tb2EuSe4 by Materials Project

EuTb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Tb–Se bond distances ranging from 2.84–2.90 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Tb–Se bond distances ranging from 2.82–2.91 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.18–3.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Eu2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Tb3+ and two equivalent Eu2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Eu2+ atoms. In the fourth Se2- site, Se2- is bonded to three equivalent Tb3+ and two equivalent Eu2+ atoms to form distorted edge-sharing SeTb3Eu2 square pyramids.

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Materials Data on Tb2Fe2Si2C by Materials Project

Tb2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Tb–Si bond distances ranging from 3.00–3.05 Å. Both Tb–C bond lengths are 2.58 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.29 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.79 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Tb3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.75 Å. C4- is bonded to four equivalent Tb3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CTb4Fe2 octahedra.

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DOE OSTI2020

Materials Data on Tb2SeO2 by Materials Project

Tb2O2Se crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Tb–Se bond lengths are 3.00 Å. There are one shorter (2.30 Å) and three longer (2.31 Å) Tb–O bond lengths. Se2- is bonded to six equivalent Tb3+ atoms to form distorted SeTb6 octahedra that share corners with twelve equivalent OTb4 tetrahedra, edges with six equivalent SeTb6 octahedra, and edges with six equivalent OTb4 tetrahedra. O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with six equivalent SeTb6 octahedra, corners with six equivalent OTb4 tetrahedra, edges with three equivalent SeTb6 octahedra, and edges with three equivalent OTb4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.

36 MATERIALS SCIENCE↗