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Materials Data on Tb2Sb5 by Materials Project

Tb2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.14–3.34 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.19–3.89 Å. In the third Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.20–3.36 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Tb–Sb bond distances ranging from 3.12–3.36 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Tb3+ and three Sb+1.20- atoms. There are one shorter (2.89 Å) and two longer (3.03 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Sb+1.20- atoms. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Tb3+ and three Sb+1.20- atoms. There are two shorter (2.95 Å) and one longer (3.45 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Tb3+ and four Sb+1.20- atoms. There are two shorter (2.99 Å) and two longer (3.20 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. There are two shorter (2.99 Å) and two longer (3.08 Å) Sb–Sb bond lengths. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Tb3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.21 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded to six Tb3+ atoms to form distorted face-sharing SbTb6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to one Tb3+ and six Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.46 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TbCeO4 by Materials Project

TbCeO4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.34–2.41 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 2.33–2.42 Å. In the third 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 2.35–2.41 Å. In the fourth 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 2.34–2.40 Å. There are four 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 2.34–2.39 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 2.33–2.38 Å. In the third 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 2.33–2.38 Å. In the fourth 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 2.33–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the third O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the seventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the ninth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OTb2Ce2 tetrahedra and edges with six OCe4 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OTb2Ce2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form OTb2Ce2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OTb2Ce2 tetrahedra.

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Materials Data on Tb4Nb4O11 by Materials Project

Tb4Nb4O11 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share edges with three TbO7 pentagonal bipyramids and edges with two equivalent NbO5 square pyramids. There are a spread of Tb–O bond distances ranging from 2.27–2.46 Å. In the second 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 2.28–2.67 Å. In the third 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 2.26–2.77 Å. In the fourth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share edges with two equivalent TbO7 pentagonal bipyramids and edges with two equivalent NbO5 square pyramids. There are a spread of Tb–O bond distances ranging from 2.33–2.41 Å. There are three inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.15–2.19 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.17 Å) and three longer (2.19 Å) Nb–O bond lengths. In the third Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share edges with two TbO7 pentagonal bipyramids and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.09–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with eight OTb4 tetrahedra, corners with four equivalent OTb3Nb2 trigonal bipyramids, and edges with four OTb4 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Tb3+ and three Nb+2.50+ atoms. In the third O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with six OTb4 tetrahedra, corners with four equivalent OTb3Nb2 trigonal bipyramids, edges with four OTb4 tetrahedra, and an edgeedge with one OTb3Nb2 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Tb3+ and three Nb+2.50+ atoms. In the fifth O2- site, O2- is bonded to three Tb3+ and two Nb+2.50+ atoms to form distorted OTb3Nb2 trigonal bipyramids that share corners with eight OTb4 tetrahedra, edges with two OTb4 tetrahedra, an edgeedge with one OTb3Nb2 trigonal bipyramid, and a faceface with one OTb3Nb2 trigonal bipyramid. In the sixth O2- site, O2- is bonded to three Tb3+ and one Nb+2.50+ atom to form distorted OTb3Nb tetrahedra that share corners with seven OTb4 tetrahedra, corners with two equivalent OTb3Nb2 trigonal bipyramids, edges with two OTb4 tetrahedra, and an edgeedge with one OTb3Nb2 trigonal bipyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Tb3+ and three Nb+2.50+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Tb3+ and three Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbY3 by Materials Project

TbY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Y atoms to form TbY12 cuboctahedra that share corners with four equivalent TbY12 cuboctahedra, corners with eight equivalent YTb4Y8 cuboctahedra, edges with eight equivalent TbY12 cuboctahedra, edges with sixteen equivalent YTb4Y8 cuboctahedra, faces with four equivalent TbY12 cuboctahedra, and faces with fourteen YTb4Y8 cuboctahedra. All Tb–Y bond lengths are 3.58 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Tb and eight Y atoms to form YTb4Y8 cuboctahedra that share corners with twelve equivalent YTb4Y8 cuboctahedra, edges with eight equivalent TbY12 cuboctahedra, edges with sixteen YTb4Y8 cuboctahedra, faces with four equivalent TbY12 cuboctahedra, and faces with fourteen YTb4Y8 cuboctahedra. All Y–Y bond lengths are 3.58 Å. In the second Y site, Y is bonded to four equivalent Tb and eight equivalent Y atoms to form YTb4Y8 cuboctahedra that share corners with four equivalent YTb4Y8 cuboctahedra, corners with eight equivalent TbY12 cuboctahedra, edges with twenty-four YTb4Y8 cuboctahedra, faces with six equivalent TbY12 cuboctahedra, and faces with twelve YTb4Y8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TbAg3 by Materials Project

Ag3Tb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ag atoms to form TbAg12 cuboctahedra that share corners with four equivalent TbAg12 cuboctahedra, corners with eight equivalent AgTb4Ag8 cuboctahedra, edges with eight equivalent TbAg12 cuboctahedra, faces with four equivalent TbAg12 cuboctahedra, and faces with six equivalent AgTb4Ag8 cuboctahedra. There are eight shorter (3.04 Å) and four longer (3.21 Å) Tb–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Ag atoms. All Ag–Ag bond lengths are 3.04 Å. In the second Ag site, Ag is bonded to four equivalent Tb and eight equivalent Ag atoms to form AgTb4Ag8 cuboctahedra that share corners with four equivalent AgTb4Ag8 cuboctahedra, corners with eight equivalent TbAg12 cuboctahedra, edges with eight equivalent AgTb4Ag8 cuboctahedra, faces with four equivalent AgTb4Ag8 cuboctahedra, and faces with six equivalent TbAg12 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2S2O by Materials Project

Tb2S2O 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 in a 7-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of Tb–S bond distances ranging from 2.80–3.18 Å. There are two shorter (2.28 Å) and one longer (2.30 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Tb–S bond distances ranging from 2.77–2.96 Å. The Tb–O bond length is 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tb3+ atoms. O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TbGa5Co by Materials Project

TbCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of face and corner-sharing TbGa12 cuboctahedra. There are four shorter (2.98 Å) and eight longer (2.99 Å) Tb–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Tb and eight equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbGdAl6 by Materials Project

TbGdAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to twelve Al atoms to form distorted TbAl12 cuboctahedra that share corners with six equivalent TbAl12 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, and faces with six equivalent GdAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.16 Å) Tb–Al bond lengths. Gd is bonded to twelve Al atoms to form distorted GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent TbAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.16 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Gd, and six Al atoms. There are two shorter (2.77 Å) and four longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TbGe5 by Materials Project

TbGe5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to fourteen Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.09–3.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three equivalent Tb and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.90 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb and eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Y2O5 by Materials Project

Tb2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.17 Å) and one longer (2.60 Å) Tb–O bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.40 Å. In the second Y site, Y is bonded in a square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.76 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Tb and two equivalent Y atoms to form OTb2Y2 tetrahedra that share corners with two equivalent OTb2Y4 octahedra, corners with ten equivalent OTb2Y2 tetrahedra, and edges with five equivalent OTb2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second O site, O is bonded to two equivalent Tb and four equivalent Y atoms to form OTb2Y4 octahedra that share corners with four equivalent OTb2Y4 octahedra, corners with eight equivalent OTb2Y2 tetrahedra, and edges with four equivalent OTb2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on TbCo9Si2 by Materials Project

TbCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 3.01–3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Tb, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.61 Å. All Co–Si bond lengths are 2.54 Å. In the second Co site, Co is bonded to two equivalent Tb, eight Co, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing CoTb2Co8Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. There are one shorter (2.35 Å) and one longer (2.37 Å) Co–Si bond lengths. Si is bonded in a 10-coordinate geometry to ten Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbMgTl by Materials Project

MgTbTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (2.93 Å) and two longer (2.99 Å) Mg–Tl bond lengths. Tb is bonded in a 5-coordinate geometry to five Tl atoms. All Tb–Tl bond lengths are 3.26 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Tb atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbAgH10C20(N3O4)2 by Materials Project

Tb(CO2)4AgH4(CN)6(C)4(CH)6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen methane molecules; twenty-four methane molecules; four AgH4(CN)6 clusters; and two Tb(CO2)4 ribbons oriented in the (0, 0, 1) direction. In each AgH4(CN)6 cluster, Ag1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.11 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–H bond length is 1.08 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.08 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ag1+, one C1+, and one N3- atom. The N–N bond length is 1.38 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In each Tb(CO2)4 ribbon, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.50 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom.

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Materials Data on TbErTe2 by Materials Project

ErTbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to six Te atoms to form ErTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with four equivalent ErTe6 octahedra, and edges with eight equivalent TbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Te bond lengths. Tb is bonded to six Te atoms to form TbTe6 octahedra that share corners with six equivalent TbTe6 octahedra, edges with four equivalent TbTe6 octahedra, and edges with eight equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Tb–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Er and four equivalent Tb atoms to form a mixture of edge and corner-sharing TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to four equivalent Er and two equivalent Tb atoms to form TeTb2Er4 octahedra that share corners with six equivalent TeTb2Er4 octahedra and edges with twelve TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on TbCu5 by Materials Project

TbCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.92 Å) and four longer (3.05 Å) Tb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Tb and twelve equivalent Cu atoms to form distorted CuTb4Cu12 tetrahedra that share corners with twelve equivalent CuTb3Cu9 cuboctahedra, faces with twenty-eight equivalent CuTb3Cu9 cuboctahedra, and faces with twelve equivalent CuTb4Cu12 tetrahedra. All Cu–Cu bond lengths are 2.92 Å. In the second Cu site, Cu is bonded to three equivalent Tb and nine Cu atoms to form distorted CuTb3Cu9 cuboctahedra that share corners with eighteen equivalent CuTb3Cu9 cuboctahedra, corners with three equivalent CuTb4Cu12 tetrahedra, edges with six equivalent CuTb3Cu9 cuboctahedra, faces with eighteen equivalent CuTb3Cu9 cuboctahedra, and faces with seven equivalent CuTb4Cu12 tetrahedra. There are three shorter (2.47 Å) and three longer (2.52 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on TbWBrO4 by Materials Project

TbWO4Br 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 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.88 Å. There are one shorter (2.92 Å) and two longer (2.94 Å) Tb–Br bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.48 Å. The Tb–Br bond length is 3.02 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. There are eight 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 distorted linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAgS2 by Materials Project

TbAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with five AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two equivalent AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the third Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with two AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with five AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.74–2.79 Å. In the fourth Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with four equivalent TbS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four TbS6 octahedra, and edges with two equivalent AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Tb–S bond distances ranging from 2.75–2.78 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with five AgS5 trigonal bipyramids, edges with six TbS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–79°. There are a spread of Ag–S bond distances ranging from 2.48–3.15 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six TbS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Ag–S bond distances ranging from 2.48–3.29 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three TbS6 octahedra, corners with five AgS5 trigonal bipyramids, and edges with six TbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–76°. There are a spread of Ag–S bond distances ranging from 2.48–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–3.32 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tb3+ and two Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with two equivalent STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 79°. In the second S2- site, S2- is bonded to three Tb3+ and three Ag1+ atoms to form distorted STb3Ag3 octahedra that share corners with seven STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with four STb3Ag2 square pyramids. In the third S2- site, S2- is bonded to three Tb3+ and three Ag1+ atoms to form distorted STb3Ag3 octahedra that share corners with seven STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with four STb3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Tb3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Tb3+ and two equivalent Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with five STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 3–27°. In the sixth S2- site, S2- is bonded to three Tb3+ and two Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with two equivalent STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 77–78°. In the seventh S2- site, S2- is bonded to three Tb3+ and two equivalent Ag1+ atoms to form distorted STb3Ag2 square pyramids that share corners with five STb3Ag3 octahedra, corners with two STb3Ag2 square pyramids, edges with two equivalent STb3Ag3 octahedra, and edges with three STb3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 5–26°. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Tb3+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbYNi2 by Materials Project

TbYNi2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.86–2.92 Å. Y is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.87–2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tb, four equivalent Y, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb, three equivalent Y, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗