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DOE OSTI2020

Materials Data on Tb3Eu by Materials Project

Tb3Eu crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Eu atoms to form TbTb8Eu4 cuboctahedra that share corners with twelve equivalent TbTb8Eu4 cuboctahedra, edges with eight equivalent EuTb12 cuboctahedra, edges with sixteen TbTb8Eu4 cuboctahedra, faces with four equivalent EuTb12 cuboctahedra, and faces with fourteen TbTb8Eu4 cuboctahedra. There are four shorter (3.60 Å) and four longer (3.61 Å) Tb–Tb bond lengths. All Tb–Eu bond lengths are 3.61 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Eu atoms to form TbTb8Eu4 cuboctahedra that share corners with four equivalent TbTb8Eu4 cuboctahedra, corners with eight equivalent EuTb12 cuboctahedra, edges with twenty-four TbTb8Eu4 cuboctahedra, faces with six equivalent EuTb12 cuboctahedra, and faces with twelve TbTb8Eu4 cuboctahedra. All Tb–Eu bond lengths are 3.60 Å. Eu is bonded to twelve Tb atoms to form EuTb12 cuboctahedra that share corners with four equivalent EuTb12 cuboctahedra, corners with eight equivalent TbTb8Eu4 cuboctahedra, edges with eight equivalent EuTb12 cuboctahedra, edges with sixteen equivalent TbTb8Eu4 cuboctahedra, faces with four equivalent EuTb12 cuboctahedra, and faces with fourteen TbTb8Eu4 cuboctahedra.

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Materials Data on Tb2Th2O5 by Materials Project

Th2Tb2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted pentagonal planar geometry to four equivalent Tb and five O atoms. All Th–Tb bond lengths are 4.32 Å. There are four shorter (2.23 Å) and one longer (2.24 Å) Th–O bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight equivalent Th and four equivalent Tb atoms to form TbTb4Th8 cuboctahedra that share corners with four equivalent TbTb4Th8 cuboctahedra, corners with sixteen equivalent OTb2Th2 tetrahedra, edges with eight equivalent OTb2Th2 tetrahedra, and faces with eight equivalent TbTb4Th8 cuboctahedra. All Tb–Tb bond lengths are 4.26 Å. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Tb–O bond lengths are 2.65 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Th and two equivalent Tb atoms to form distorted OTb2Th2 tetrahedra that share corners with four equivalent TbTb4Th8 cuboctahedra, corners with ten equivalent OTb2Th2 tetrahedra, edges with two equivalent TbTb4Th8 cuboctahedra, and edges with five equivalent OTb2Th2 tetrahedra. In the second O site, O is bonded in a linear geometry to two equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6FeSb2 by Materials Project

Tb6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Tb–Fe bond lengths are 2.84 Å. Both Tb–Sb bond lengths are 3.24 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Tb–Fe bond length is 3.31 Å. All Tb–Sb bond lengths are 3.27 Å. Fe is bonded in a 9-coordinate geometry to nine Tb atoms. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbNi4B by Materials Project

TbNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tb–Ni bond lengths are 2.88 Å. All Tb–B bond lengths are 2.87 Å. In the second Tb site, Tb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Tb–Ni bond lengths are 2.87 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and nine Ni atoms. There are six shorter (2.49 Å) and three longer (2.87 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Tb, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6FeBi2 by Materials Project

Tb6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Tb–Fe bond lengths are 2.84 Å. Both Tb–Bi bond lengths are 3.32 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Tb–Fe bond length is 3.30 Å. All Tb–Bi bond lengths are 3.32 Å. Fe is bonded in a 9-coordinate geometry to nine Tb atoms. Bi is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Zn17 by Materials Project

Tb2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.09–3.40 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.14–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three Tb and nine Zn atoms to form distorted ZnTb3Zn9 cuboctahedra that share corners with twenty-three ZnTb2Zn10 cuboctahedra, edges with ten ZnTb2Zn10 cuboctahedra, and faces with twenty ZnTb3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.88 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Tb and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.97 Å. In the third Zn site, Zn is bonded to two equivalent Tb and ten Zn atoms to form ZnTb2Zn10 cuboctahedra that share corners with twenty-two ZnTb2Zn10 cuboctahedra, edges with ten ZnTb2Zn10 cuboctahedra, and faces with eighteen ZnTb3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å. In the fourth Zn site, Zn is bonded to two Tb and ten Zn atoms to form distorted ZnTb2Zn10 cuboctahedra that share corners with twenty-four ZnTb3Zn9 cuboctahedra, edges with five ZnTb2Zn10 cuboctahedra, and faces with twenty-one ZnTb3Zn9 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.73 Å) Zn–Zn bond lengths.

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Materials Data on Tb3(CuGe)4 by Materials Project

Tb3Cu4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.01 Å) and two longer (3.08 Å) Tb–Cu bond lengths. There are two shorter (3.00 Å) and four longer (3.07 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded to six Ge atoms to form distorted edge-sharing TbGe6 octahedra. There are four shorter (2.95 Å) and two longer (3.03 Å) Tb–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Tb, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.52 Å. There are a spread of Cu–Ge bond distances ranging from 2.49–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tb and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Ni17 by Materials Project

Tb2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.91–3.21 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.82–3.12 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Tb and nine Ni atoms to form distorted NiTb3Ni9 cuboctahedra that share corners with fifteen NiTb2Ni10 cuboctahedra, edges with eight NiTb3Ni9 cuboctahedra, and faces with ten NiTb3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.60 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two Tb and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.70 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to one Tb and thirteen Ni atoms. There are one shorter (2.37 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to two equivalent Tb and ten Ni atoms to form a mixture of edge, face, and corner-sharing NiTb2Ni10 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tb8CrTe13Cl by Materials Project

Tb8CrTe13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.14–3.22 Å. The Tb–Cl bond length is 2.97 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.47 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.16–3.40 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.16–3.30 Å. The Tb–Cl bond length is 3.17 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Cl1- atoms. There are a spread of Tb–Te bond distances ranging from 3.21–3.28 Å. Both Tb–Cl bond lengths are 2.82 Å. In the sixth Tb3+ site, Tb3+ is bonded to seven Te2- atoms to form distorted TbTe7 pentagonal bipyramids that share corners with two equivalent CrTe6 octahedra and edges with two equivalent TbTe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Tb–Te bond distances ranging from 3.08–3.17 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.53 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.15–3.59 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with two equivalent TbTe7 pentagonal bipyramids and edges with two equivalent CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.70–2.76 Å. There are thirteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cr3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.54 Å. In the fourth Te2- site, Te2- is bonded to five Tb3+ atoms to form distorted TeTb5 trigonal bipyramids that share corners with two equivalent TeTb4Cr trigonal bipyramids and edges with five TeTb5 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded to four Tb3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing TeTb4Cr trigonal bipyramids. In the sixth Te2- site, Te2- is bonded to three Tb3+ and two equivalent Cr3+ atoms to form distorted TeTb3Cr2 trigonal bipyramids that share corners with two equivalent TeTb3Cr2 trigonal bipyramids and edges with four TeTb5 trigonal bipyramids. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. Cl1- is bonded in a 4-coordinate geometry to four Tb3+ and six Te2- atoms.

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Materials Data on Tb3(CuSn)4 by Materials Project

Tb3(CuSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Tb–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.28 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded to six Sn atoms to form distorted edge-sharing TbSn6 octahedra. There are four shorter (3.05 Å) and two longer (3.19 Å) Tb–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Tb, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.63–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Tb, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Tb and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3(MnGe)4 by Materials Project

Tb3(MnGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Mn and six Ge atoms. There are two shorter (3.05 Å) and four longer (3.10 Å) Tb–Mn bond lengths. There are two shorter (2.98 Å) and four longer (3.03 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded to six Ge atoms to form TbGe6 octahedra that share corners with four equivalent MnTb3Ge4 tetrahedra, edges with two equivalent TbGe6 octahedra, and edges with eight equivalent MnTb3Ge4 tetrahedra. There are four shorter (2.97 Å) and two longer (3.04 Å) Tb–Ge bond lengths. Mn is bonded to three equivalent Tb and four Ge atoms to form distorted MnTb3Ge4 tetrahedra that share a cornercorner with one TbGe6 octahedra, corners with five equivalent MnTb3Ge4 tetrahedra, edges with two equivalent TbGe6 octahedra, edges with six equivalent MnTb3Ge4 tetrahedra, and faces with four equivalent MnTb3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–Ge bond distances ranging from 2.54–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tb and six equivalent Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb14Ti10O41 by Materials Project

Tb14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.89 Å. In the second Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.21–2.65 Å. In the third Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with four TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.22–2.74 Å. In the fourth Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share an edgeedge with one TbO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.19–2.67 Å. In the fifth Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with three TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.20–2.59 Å. In the sixth 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 2.24–2.65 Å. In the seventh 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 2.14–2.40 Å. In the eighth 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 2.23–2.76 Å. In the ninth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share a cornercorner with one TbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–77°. There are a spread of Tb–O bond distances ranging from 2.23–2.33 Å. In the tenth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share a cornercorner with one TbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–79°. There are a spread of Tb–O bond distances ranging from 2.21–2.32 Å. In the eleventh 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 2.12–2.40 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with three TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–79°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–75°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–73°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TbO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one TbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–77°. There are a spread of Ti–O bond distances ranging from 1.90–2.22 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with seven OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with seven OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OTb4 tetrahedra and edges with three OTb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OTb4 tetrahedra and an edgeedge with one OTb3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with eight OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with seven OTb3Ti tetrahedra, corners with two equivalent OTb2Ti2 trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OTb3Ti tetrahedra and a cornercorner with one OTb2Ti2 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form corner-sharing OTb3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with nine OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms.

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Materials Data on Tb3Er by Materials Project

ErTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Tb atoms to form ErTb12 cuboctahedra that share corners with four equivalent ErTb12 cuboctahedra, corners with eight equivalent TbTb8Er4 cuboctahedra, edges with eight equivalent ErTb12 cuboctahedra, edges with sixteen equivalent TbTb8Er4 cuboctahedra, faces with four equivalent ErTb12 cuboctahedra, and faces with fourteen TbTb8Er4 cuboctahedra. All Er–Tb bond lengths are 3.55 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Er and eight Tb atoms to form TbTb8Er4 cuboctahedra that share corners with twelve equivalent TbTb8Er4 cuboctahedra, edges with eight equivalent ErTb12 cuboctahedra, edges with sixteen TbTb8Er4 cuboctahedra, faces with four equivalent ErTb12 cuboctahedra, and faces with fourteen TbTb8Er4 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å. In the second Tb site, Tb is bonded to four equivalent Er and eight equivalent Tb atoms to form TbTb8Er4 cuboctahedra that share corners with four equivalent TbTb8Er4 cuboctahedra, corners with eight equivalent ErTb12 cuboctahedra, edges with twenty-four TbTb8Er4 cuboctahedra, faces with six equivalent ErTb12 cuboctahedra, and faces with twelve TbTb8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3Al2 by Materials Project

Tb3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are four shorter (3.11 Å) and two longer (3.14 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Tb–Al bond lengths are 3.32 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.09 Å) and four longer (3.24 Å) Tb–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Tb and two equivalent Al atoms. There are one shorter (2.78 Å) and one longer (2.92 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Sn7 by Materials Project

Tb3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Sn atoms to form a mixture of corner and face-sharing TbSn12 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.37 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.24–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Tb and eight Sn atoms. All Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Tb and six Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Tb and six Sn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAl3Ni2 by Materials Project

TbNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Tb–Ni bond lengths are 3.13 Å. There are six shorter (3.20 Å) and six longer (3.31 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Tb–Ni bond lengths are 2.85 Å. Ni is bonded in a 9-coordinate geometry to three Tb and six Al atoms. There are four shorter (2.49 Å) and two longer (2.51 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tb and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing AlTb4Ni4 cuboctahedra. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb7FeI12 by Materials Project

Tb7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent I atoms to form edge-sharing TbI6 octahedra. All Tb–I bond lengths are 3.05 Å. In the second Tb site, Tb is bonded to one Fe and five I atoms to form distorted TbFeI5 octahedra that share corners with three equivalent TbFeI5 octahedra and edges with six TbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Fe bond length is 2.62 Å. There are a spread of Tb–I bond distances ranging from 3.10–3.46 Å. Fe is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTb3 by Materials Project

LiTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Tb atoms to form LiTb12 cuboctahedra that share corners with four equivalent LiTb12 cuboctahedra, corners with eight equivalent TbLi4Tb8 cuboctahedra, edges with eight equivalent LiTb12 cuboctahedra, edges with sixteen equivalent TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with fourteen TbLi4Tb8 cuboctahedra. There are eight shorter (3.44 Å) and four longer (3.46 Å) Li–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Li and eight Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with twelve equivalent TbLi4Tb8 cuboctahedra, edges with eight equivalent LiTb12 cuboctahedra, edges with sixteen TbLi4Tb8 cuboctahedra, faces with four equivalent LiTb12 cuboctahedra, and faces with fourteen TbLi4Tb8 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.46 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Li and eight equivalent Tb atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent TbLi4Tb8 cuboctahedra, corners with eight equivalent LiTb12 cuboctahedra, edges with twenty-four TbLi4Tb8 cuboctahedra, faces with six equivalent LiTb12 cuboctahedra, and faces with twelve TbLi4Tb8 cuboctahedra.

36 MATERIALS SCIENCE↗