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DOE OSTI2020

Materials Data on TbPPt by Materials Project

TbPtP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of edge and face-sharing TbP6Pt6 cuboctahedra. All Tb–Pt bond lengths are 3.09 Å. All Tb–P bond lengths are 3.09 Å. Pt2- is bonded in a 9-coordinate geometry to six equivalent Tb3+ and three equivalent P1- atoms. All Pt–P bond lengths are 2.39 Å. P1- is bonded in a 9-coordinate geometry to six equivalent Tb3+ and three equivalent Pt2- atoms.

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Materials Data on Tb2TiO5 by Materials Project

Tb2TiO5 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 seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with two equivalent TbO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent TbO7 hexagonal pyramids, edges with three equivalent TbO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent TbO7 hexagonal pyramids, edges with two equivalent TbO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.40 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TbO7 hexagonal pyramid, corners with three equivalent TbO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent TbO7 hexagonal pyramids, and edges with two equivalent TbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with nine OTb3Ti tetrahedra and edges with five OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with fourteen OTb3Ti tetrahedra and edges with four OTb4 tetrahedra. In the third O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with six OTb3Ti tetrahedra and edges with five OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with nine OTb3Ti tetrahedra and edges with four OTb2Ti2 tetrahedra.

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Materials Data on CaTb2O4 by Materials Project

CaTb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.54–2.82 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Tb–O bond distances ranging from 2.19–2.40 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Tb–O bond distances ranging from 2.23–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tb3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tb3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Tb3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OCa2Tb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tb3+ atoms.

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Materials Data on Tb2SeO2 by Materials Project

Tb2O2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. There are two shorter (3.19 Å) and two longer (3.50 Å) Tb–Se bond lengths. There are a spread of Tb–O bond distances ranging from 2.23–2.26 Å. Se2- is bonded in a 8-coordinate geometry to eight equivalent Tb3+ atoms. O2- is bonded to four equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.

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Materials Data on Tb3NbO7 by Materials Project

Tb3NbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Tb–O bond distances ranging from 2.23–2.46 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tb3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OTb3Nb tetrahedra.

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Materials Data on Tb3TaO7 by Materials Project

Tb3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–O bond distances ranging from 2.23–2.66 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.68 Å) Tb–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms.

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Materials Data on Tb3SbO7 by Materials Project

Tb3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Tb–O bond distances ranging from 2.23–2.48 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.79 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tb3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OTb3Sb tetrahedra.

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Materials Data on K2TbO3 by Materials Project

K2TbO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.02 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, edges with two equivalent KO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All K–O bond lengths are 2.75 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four TbO6 octahedra, edges with two equivalent KO6 octahedra, and edges with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of K–O bond distances ranging from 2.60–2.98 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 two equivalent KO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.30 Å) and four longer (2.31 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 two equivalent KO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Tb–O bond lengths are 2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms.

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Materials Data on TbCO3 by Materials Project

TbCO3 is Potassium chlorate-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.63 Å. In the second Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.57 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tb4+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tb4+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom.

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Materials Data on TbCeO4 by Materials Project

TbCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.41 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the second O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the third O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fifth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the sixth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the seventh O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the eighth O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra.

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Materials Data on Tb3NbO7 by Materials Project

Tb3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–O bond distances ranging from 2.22–2.64 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.65 Å) Tb–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.98 Å) and four longer (2.01 Å) Nb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms.

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Materials Data on Tb3SbO7 by Materials Project

Tb3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–O bond distances ranging from 2.23–2.62 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.69 Å) Tb–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Sb5+ atoms.

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Materials Data on Tb2(WO4)3 by Materials Project

Tb2(WO4)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.46 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with seven WO4 tetrahedra and an edgeedge with one TbO7 pentagonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.25–2.47 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent TbO7 pentagonal bipyramids. There is three shorter (1.81 Å) and one longer (1.85 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one TbO7 pentagonal bipyramid. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids. All W–O bond lengths are 1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom.

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Materials Data on Tb2(WO4)3 by Materials Project

Tb2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.26–2.30 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.30 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. All W–O bond lengths are 1.81 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–35°. All W–O bond lengths are 1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom.

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Materials Data on Tb3NbO7 by Materials Project

Tb3NbO7 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.42 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Tb–O bond distances ranging from 2.27–2.62 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Nb5+ atom to form distorted OTb3Nb tetrahedra that share corners with four equivalent OTb4 tetrahedra and edges with four OTb3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.

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DOE OSTI2020

Materials Data on Na2TbO3 by Materials Project

Na2TbO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two TbO6 octahedra, corners with four NaO6 octahedra, edges with five TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with five TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two TbO6 octahedra, corners with four NaO6 octahedra, edges with five TbO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Na–O bond distances ranging from 2.42–2.52 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 two equivalent TbO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Tb–O bond distances ranging from 2.26–2.34 Å. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two TbO6 octahedra, corners with four NaO6 octahedra, edges with two TbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tb–O bond distances ranging from 2.27–2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2TiO5 by Materials Project

Tb2TiO5 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 O2- atoms to form distorted TbO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Tb–O bond distances ranging from 2.31–2.36 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Tb–O bond distances ranging from 2.22–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight TbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Ti–O bond distances ranging from 1.86–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with ten OTb4 tetrahedra and edges with three OTb3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OTb3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tb3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OTb3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ni12As7 by Materials Project

Tb2Ni12As7 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 to six equivalent As3- atoms to form distorted TbAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent TbAs6 pentagonal pyramids. All Tb–As bond lengths are 2.99 Å. In the second Tb3+ site, Tb3+ is bonded to six equivalent As3- atoms to form distorted TbAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent TbAs6 pentagonal pyramids. All Tb–As bond lengths are 2.98 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent TbAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three TbAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.36–2.43 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent TbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three TbAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.41 Å) Ni–As bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four TbAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one TbAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.42–2.62 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four TbAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one TbAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.27–2.40 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗