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DOE OSTI2020

Materials Data on Tb14(PbSe8)3 by Materials Project

Tb14(PbSe8)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted TbSe8 hexagonal bipyramids that share a cornercorner with one PbSe8 hexagonal bipyramid, edges with three equivalent TbSe8 hexagonal bipyramids, and faces with three PbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.89–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.28 Å. In the third Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted TbSe8 hexagonal bipyramids that share corners with four PbSe8 hexagonal bipyramids, edges with four TbSe8 hexagonal bipyramids, and faces with three PbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.89–3.17 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.25 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.90–3.30 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.24 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with four equivalent TbSe8 hexagonal bipyramids, edges with four equivalent PbSe8 hexagonal bipyramids, and faces with four TbSe8 hexagonal bipyramids. There are four shorter (3.06 Å) and four longer (3.21 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to eight Se2- atoms to form distorted PbSe8 hexagonal bipyramids that share corners with three TbSe8 hexagonal bipyramids, edges with two equivalent PbSe8 hexagonal bipyramids, and faces with four TbSe8 hexagonal bipyramids. There are a spread of Pb–Se bond distances ranging from 3.01–3.27 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tb3+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb3+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb3+ and two Pb2+ atoms. In the seventh Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeTb5 square pyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tb3+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tb3+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the eleventh Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 square pyramids. In the twelfth Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeTb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb7(CuTe4)3 by Materials Project

Tb7Cu3Te12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.05–3.12 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tb–Te bond distances ranging from 3.06–3.11 Å. In the third Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the fourth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.09–3.13 Å. In the fifth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.07–3.14 Å. In the sixth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the seventh Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–Te bond distances ranging from 3.09–3.16 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, edges with three TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of Cu–Te bond distances ranging from 2.59–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.69 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.69 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tb3+ and three Cu1+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the fifth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the sixth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the eighth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the ninth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the tenth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the eleventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the twelfth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Tb3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSm(Co2Ni3)2 by Materials Project

TbSm(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Tb–Co bond lengths are 2.84 Å. There are eight shorter (3.16 Å) and four longer (3.17 Å) Tb–Ni bond lengths. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Sm–Co bond lengths are 2.84 Å. All Sm–Ni bond lengths are 3.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Tb, one Sm, and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to one Tb, two equivalent Sm, and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb, four equivalent Co, and four equivalent Ni atoms to form NiTb4Co4Ni4 cuboctahedra that share corners with sixteen NiTb2Sm2Co4Ni4 cuboctahedra, edges with ten NiTb2Sm2Co4Ni4 cuboctahedra, and faces with ten NiTb4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiTb2Sm2Co4Ni4 cuboctahedra, edges with ten NiTb2Sm2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to two equivalent Tb, two equivalent Sm, four Co, and four Ni atoms to form a mixture of corner, edge, and face-sharing NiTb2Sm2Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Al3NiPd2 by Materials Project

Tb3Pd2NiAl3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to four equivalent Pd, one Ni, and six equivalent Al atoms. All Tb–Pd bond lengths are 2.95 Å. The Tb–Ni bond length is 2.93 Å. There are four shorter (3.25 Å) and two longer (3.26 Å) Tb–Al bond lengths. Pd is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Al atoms. All Pd–Al bond lengths are 2.82 Å. Ni is bonded in a distorted q6 geometry to three equivalent Tb and six equivalent Al atoms. All Ni–Al bond lengths are 2.59 Å. Al is bonded in a 12-coordinate geometry to six equivalent Tb, two equivalent Pd, two equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNdFe17 by Materials Project

TbNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.00–3.26 Å. Nd is bonded in a 9-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.01–3.29 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form FeTb2NdFe9 cuboctahedra that share corners with fifteen FeTb2NdFe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the second Fe site, Fe is bonded to one Tb, two equivalent Nd, and nine Fe atoms to form FeTbNd2Fe9 cuboctahedra that share corners with fifteen FeTb2NdFe9 cuboctahedra, edges with eight FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.68 Å. In the fourth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form FeTbNdFe10 cuboctahedra that share corners with fourteen FeTbNd2Fe9 cuboctahedra, edges with six FeTbNd2Fe9 cuboctahedra, and faces with ten FeTb2NdFe9 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.62 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.22 Å. In the sixth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al5Ge2 by Materials Project

Tb2Al5Ge2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Tb is bonded in a 3-coordinate geometry to ten Al and four equivalent Ge atoms. There are a spread of Tb–Al bond distances ranging from 3.22–3.47 Å. There are a spread of Tb–Ge bond distances ranging from 3.06–3.28 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Tb and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–2.88 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to four equivalent Tb, four equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.84 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to four equivalent Tb, three Al, and four equivalent Ge atoms. Both Al–Al bond lengths are 2.88 Å. There are two shorter (2.68 Å) and two longer (2.85 Å) Al–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Tb7Te12 by Materials Project

Cs3Tb7Te12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.78–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.26 Å. There are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.05–3.24 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–Te bond distances ranging from 3.04–3.22 Å. In the third Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the fourth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form edge-sharing TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.08–3.22 Å. In the fifth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form edge-sharing TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.05–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Tb–Te bond distances ranging from 3.05–3.19 Å. In the seventh Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tb–Te bond distances ranging from 3.05–3.20 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 square pyramids that share corners with two equivalent TeCsTb4 trigonal bipyramids, edges with four TeCs2Tb3 square pyramids, and an edgeedge with one TeCsTb4 trigonal bipyramid. In the third Te2- site, Te2- is bonded to five Tb3+ atoms to form TeTb5 square pyramids that share corners with four TeCs2Tb3 trigonal bipyramids, edges with two equivalent TeTb5 square pyramids, and edges with three TeCsTb4 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded to five Tb3+ atoms to form TeTb5 square pyramids that share corners with four TeCs2Tb3 trigonal bipyramids, edges with four TeCs2Tb3 square pyramids, and edges with three TeCsTb4 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 trigonal bipyramids that share corners with four TeTb5 square pyramids, corners with three TeCsTb4 trigonal bipyramids, an edgeedge with one TeTb5 square pyramid, and edges with four TeCs2Tb3 trigonal bipyramids. In the seventh Te2- site, Te2- is bonded to one Cs1+ and four Tb3+ atoms to form distorted TeCsTb4 trigonal bipyramids that share corners with five TeCsTb4 trigonal bipyramids and edges with two equivalent TeTb5 square pyramids. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Tb3+ atoms to form distorted TeCsTb4 trigonal bipyramids that share corners with two equivalent TeCs2Tb3 square pyramids, corners with four TeCsTb4 trigonal bipyramids, edges with three TeCs2Tb3 square pyramids, and edges with two equivalent TeCs2Tb3 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tb3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms. In the eleventh Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 trigonal bipyramids that share corners with four TeTb5 square pyramids, an edgeedge with one TeTb5 square pyramid, and edges with six TeCsTb4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSi2IrRh by Materials Project

TbIrRhSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Ir, four equivalent Rh, and eight equivalent Si atoms. All Tb–Ir bond lengths are 3.23 Å. All Tb–Rh bond lengths are 3.23 Å. All Tb–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Tb and four equivalent Si atoms to form distorted IrTb4Si4 tetrahedra that share corners with four equivalent RhTb4Si4 tetrahedra, corners with eight equivalent IrTb4Si4 tetrahedra, edges with two equivalent RhTb4Si4 tetrahedra, edges with four equivalent IrTb4Si4 tetrahedra, and faces with four equivalent RhTb4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Rh is bonded to four equivalent Tb and four equivalent Si atoms to form distorted RhTb4Si4 tetrahedra that share corners with four equivalent IrTb4Si4 tetrahedra, corners with eight equivalent RhTb4Si4 tetrahedra, edges with two equivalent IrTb4Si4 tetrahedra, edges with four equivalent RhTb4Si4 tetrahedra, and faces with four equivalent IrTb4Si4 tetrahedra. All Rh–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Tb, two equivalent Ir, two equivalent Rh, and one Si atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(SbPd2)4 by Materials Project

Tb3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.24 Å) Tb–Pd bond lengths. There are one shorter (2.99 Å) and four longer (3.34 Å) Tb–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Tb and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tb and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.93 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Tb and eight Pd atoms to form SbTb4Pd8 cuboctahedra that share corners with four equivalent SbTb4Pd8 cuboctahedra, edges with two equivalent SbTb6 octahedra, and faces with eight equivalent SbTb4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tb atoms to form edge-sharing SbTb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Mg5Ag by Materials Project

Mg5Tb2Ag crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Mg, four equivalent Tb, and three equivalent Ag atoms. The Mg–Mg bond length is 3.17 Å. There are one shorter (3.09 Å) and three longer (3.15 Å) Mg–Tb bond lengths. All Mg–Ag bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to three equivalent Mg, four equivalent Tb, and one Ag atom. All Mg–Mg bond lengths are 3.14 Å. There are three shorter (3.08 Å) and one longer (3.13 Å) Mg–Tb bond lengths. The Mg–Ag bond length is 3.04 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg and six equivalent Tb atoms. All Mg–Tb bond lengths are 3.57 Å. Tb is bonded in a distorted body-centered cubic geometry to eleven Mg atoms. Ag is bonded in a distorted body-centered cubic geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCuNi4 by Materials Project

TbNi4Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Cu atoms. There are a spread of Tb–Ni bond distances ranging from 2.82–3.15 Å. There are two shorter (2.82 Å) and one longer (2.83 Å) Tb–Cu bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tb, six Ni, and three equivalent Cu atoms to form distorted NiTb3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuTb3Ni9 cuboctahedra, corners with twelve NiTb4Cu2Ni6 cuboctahedra, edges with six equivalent NiTb3Cu3Ni6 cuboctahedra, faces with three equivalent CuTb3Ni9 cuboctahedra, and faces with twenty NiTb3Cu3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. There are two shorter (2.82 Å) and one longer (2.83 Å) Ni–Cu bond lengths. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Cu atoms to form NiTb4Cu2Ni6 cuboctahedra that share corners with four equivalent CuTb3Ni9 cuboctahedra, corners with twenty NiTb3Cu3Ni6 cuboctahedra, edges with ten NiTb4Cu2Ni6 cuboctahedra, faces with six equivalent CuTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Cu3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.44 Å. In the third Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Cu atoms to form NiTb4Cu2Ni6 cuboctahedra that share corners with four equivalent CuTb3Ni9 cuboctahedra, corners with twenty NiTb3Cu3Ni6 cuboctahedra, edges with ten NiTb4Cu2Ni6 cuboctahedra, faces with six equivalent CuTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Cu3Ni6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.44 Å. Cu is bonded to three equivalent Tb and nine Ni atoms to form distorted CuTb3Ni9 cuboctahedra that share corners with twenty-one NiTb3Cu3Ni6 cuboctahedra, edges with six equivalent CuTb3Ni9 cuboctahedra, faces with two equivalent CuTb3Ni9 cuboctahedra, and faces with twenty-one NiTb3Cu3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

X-ray Scintillating Lanthanide-Based Coordination Polymers

Reported are the syntheses and characterization of 25 lanthanide-containing coordination polymers exhibiting four structure types: type I′: [Ln(TFTP) 1.5 (bpy)] (Ln = La 3+ –Nd 3+ ), type I: [Ln(TFTP) 1.5 (bpy)(H 2 O)] (Ln = Sm 3+ –Lu 3+ ), type II′: [Pr(TFTP) 1.5 (phen)], and type II: [Ln(TFTP) 1.5 (phen)(H 2 O)] (Ln = Nd 3+ –Yb 3+ , excluding Pm). These compounds feature lanthanide metal cations bound to tetrafluoroterephthalate linkers (TFTP) and either, 2,2′-bipyridine (bpy) or 1,10-phenanthroline (phen) capping ligands. Initial calculations using crystallographic data revealed large void spaces, ranging from 86 Å 3 in type I to 333 Å 3 in type II. Yet, adsorption isotherm data indicate very little gas uptake of both materials with a BET surface area of 9 m 2 /g for I-Tb (8) and 19 m 2 /g for II-Tb (20). X-ray irradiation of I-Eu (6), II-Eu (18), I-Tb (8), and II-Tb (20) produced visible red and green emission, respectively. Furthermore, radioluminescence studies of both type I and II with Sm 3+ , Eu 3+ , and Tb 3+ metal centers indicate that both structure types featuring Tb 3+ are brighter than those with Eu 3+ or Sm 3+ . Notably, structure type I with Tb 3+ is the brightest scintillator with a relative luminosity of 1.7× that of bismuth germanate (BGO).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Production and Purification of Terbium-155 Using Natural Gadolinium Targets

Terbium-155 (t 1/2 = 5.32 days) is one of four medically relevant radioisotopes of terbium. It is of interest to the field as a suitable diagnostic counterpart for therapeutic radiolanthanides, as its decay scheme includes γ-rays that are suitable for single photon emission computed tomography (SPECT) imaging. Additionally, 155 Tb has an Auger electron (AE) yield that is viable for AE therapy. There are several direct and indirect production routes that can produce 155 Tb. Two possible direct routes include proton irradiation on gadolinium targets via 155 Gd(p,n) 155 Tb and 156 Gd(p,2n) 155 Tb. The 155 Gd(p,n) 155 Tb reaction is accessible at incident proton beam energies of ∼10 MeV, whereas the 156 Gd(p,2n) 155 Tb nuclear reaction requires ∼18 MeV. This study aims to investigate the production of 155 Tb from natGd through the nat Gd(p,x) nuclear reaction, wherein both (p,n) and (p,2n) reactions were leveraged, and the purification using a three-column ion chromatography method. Using this system, recoveries of radioterbium of up to 97% were achieved in addition to high recoveries of the Gd target material, illustrating the suitability of this technique for enriched targets.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis and characterization of imidazolium-mediated Tröger's base containing poly(amide)-ionenes and composites with ionic liquids for CO 2 separation membranes

Considerable attention has been given to polymeric membranes either containing, or built from, ionic liquids (ILs) in gas separation processes due to their selective separation of CO 2 molecules. Achieving high-performance CO 2 separation membranes with enhanced permeability and selectivity relies mainly on rationally designing the molecular substructure and molecular composition of the polymer matrix. In this work, we have exclusively explored a facile synthetic route to incorporate aromatic amide linkages onto an ionene backbone derived from imidazolium-mediated Tröger's base moieties, yielding a novel rigid polyamide-ionene material (“Im-TB-PA ionene”). We have optimized two novel Im-TB-PA ionene polymers via Menshutkin reactions between N,N'-(1,4-phenylene)bis(4-(chloromethyl)benzamide) and equimolar amounts of two isomeric diimidazole-functionalized Tröger's base monomers with ‘ortho’ or ‘para’ regiochemistry. The two resulting Im-TB(o&p)-PA ionenes exhibited high molecular weights and excellent solubilities in polar organic solvents, serving homogeneous and mechanically stable blend membranes with “free” ILs. The structural and physical properties, as well as the gas separation behaviors of both the Im-TB(o&p)-PA ionenes and their IL composite counterparts ([Im-TB(o&p)-PA] + [IL]), were further extensively investigated. The membrane with an optimal composition and polymer architecture ([Im-TB(o)-PA] + [IL]) exhibited outstanding permselectivites for CO 2 /CH 4 (46.73), CO 2 /N 2 (51.74), and CO 2 /H 2 (4.38) gas pairs together with the best CO 2 permeability of 47.2 barrer. Altogether, this study provides a promising strategy to explore the benefits of Im-TB-PA ionenes to separate CO 2 from flue gas, natural gas, and syngas streams, while opening new possibilities in polymer design with strong candidate materials for other practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Large anisotropic magnetocaloric effect in all-sputtered epitaxial terbium thin films

We present an experimental investigation of the magnetic and magnetocaloric properties of sputtered epitaxial and amorphous Tb thin films. We grew epitaxial Nb (50-nm)/Tb (100-nm) bilayer thin films on Al 2 O 3 $(11\bar{2}0)$ substrate using DC magnetron sputtering at high temperature, with excellent crystalline quality of the hcp Tb(0001) layer. While the amorphous Tb thin film exhibits more isotropic magnetocaloric properties, we show that the epitaxial Tb thin film displays large anisotropic magnetocaloric properties, with a large maximum magnetic entropy change of 6.27 J kg -1 K -1 at the Néel temperature as well as a large relative cooling power of 225 J kg -1 with a magnetic field change ΔH = 20 kOe applied along the in-plane direction. These large and anisotropic magnetocaloric properties are much larger than those measured for the amorphous Tb thin film, or previously reported for Tb-based thin-film structures. Our findings highlight the opportunities for growing epitaxial rare-earth thin films using sputtering techniques and demonstrate the importance of crystallographic control on the magnetocaloric effect in Tb thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Revealing extreme twin-boundary shear deformability in metallic nanocrystals

Metals containing abundant coherent twin boundaries (TBs) are able to sustain substantial plastic deformation without fracture due to shear-induced TB migration and sliding. Retaining ductility in these metals, however, has proven difficult because detwinning rapidly exhausts TB migration mechanisms at large deformation, whereas TB sliding was only evidenced for loading on very specific crystallographic orientations. Here, we reveal the intrinsic shear deformability of twins in nanocrystals using in situ nanomechanical testing and multiscale simulations and report extreme shear deformability through TB sliding up to 364%. Sliding-induced plasticity is manifested for orientations that are generally predicted to favor detwinning and shown to depend critically on geometric inhomogeneities. Normal and shear coupling are further examined to delineate a TB orientation-dependent transition from TB sliding to TB cracking. These dynamic observations reveal unprecedented mechanical properties in nanocrystals, which hold implications for improving metal processing by severe plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synthesis and Single Crystals of Refractory Oxides of Lanthanides and Thorium

At the completion of this program, we can report that we developed a considerable degree of technical improvements in our ability to perform hydrothermal reactions at high temperatures and pressures. We can now routinely perform reactions at 700-750°C and 200 MPa. Currently we are in the process of exploiting this new technology synthesizing a range of exotic new materials investigating relatively poorly understood materials. Our initial efforts focused on the chemistry of rare earth oxides with tetravalent and pentavalent oxides. We recently published a study of the lanthanides with Nb 5+ and Ta 5+ ions, where we grew oxides such as RENdO 4 and RETaO 4 as high quality single crystals. These compounds were targeted as potential hosts for luminescent and scintillation materials, particularly given that they are among the densest oxide hosts and hence have good potential as absorbers for high energy radiation like X-rays and gamma rays. We also isolated a range of unusual new rare earth tantalates with very complex structures. indicating that the chemistry is very sensitive to conditions. We performed some fairly comprehensive examinations of the solid-state chemistry of rare earth ions with various tetravalent metal ions especially Si 4+ , Ge 4+ , Sn 4+ and Ti 4+ . Given the potential role of rare earth silicates in immobilizing radioactive waste elements in long-term storage, and the similarity of our hydrothermal fluids with known geological conditions, this chemistry continues to be relevant. We prepared an extensive series of new lanthanide germanates (e.g. RE 13 Ge 6 O 31 (OH), BaRE 10 (GeO 4 ) 4 O 8 ). and found that there is there is almost no overlap between the chemistry of the rare earth silicates. Stannic oxide (SnO 2 ) is much more refractory and requires higher temperatures and of mineralizer concentrations. One significant result is the growth of RE 2 Sn 2 O 7 pyrochlore single crystals. These are of interest because the rare earth stannate pyrochlores are known to display a wide range of magnetic frustration such as spin ice behavior. We grew high quality single crystals of rare earth germanate and stannate pyrochlores and this led to a collaboration with Professor Kate Ross at Colorado State. Preliminary measurements, indicate that the crystals contain no detectable defects or site disorder. Initial neutron diffraction on single crystals was performed at Oak Ridge, and more detailed experiments involving the Ross group are underway at both NIST and ORNL. This particular chemistry has turned out to be the most potentially significant work on this project and the collaborative effort with Prof. Ross is the topic of a DoE renewal project on quantum materials. Our initial foray into the hydrothermal chemistry of rare earth titanates has also been very promising and a range of cubic and polar ferroic phases of the light rare earths RE 2 Ti 2 O 7 (RE = La - Pr) in the P2 1 phase. We also discovered an interesting new phase Ce 2 Ti 4 O 11 that can have implications in heavy metal immobilization and storage. along with a series of new rare earth titanates (La 5 Ti 4 O 15 (OH) Sm 3 TiO 5 (OH) 3 and Lu 5 Ti 2 O 11 (OH) with exceptionally complex structures. One interesting sidelight has been high temperature hydrothermal chemistry terbium, including the growth of large crystals of TbO(OH). This is not a new compound but it is the first time it has been grown as large single crystals. The Tb atom density is almost as high as that in Tb 2 O 3 and has a very high Verdet constant (ca. 70), making it a very attractive candidate as a Faraday rotator. Unfortunately it is not in a cubic structure but he material is hard, stable, pure and inexpensive, so should still be an attractive Faraday oscillator. We recently received a patent on this material. We also synthesized K 2 Tb(Ge 2 O 7 ) containing stable octahedral Tb 4+ ions, which appears to be the first example of a well-characterized Tb 4+ complex. Given that Tb 4+ has been proposed as a benign surrogate for more treacherous tetravalent ions such as Cf 4+ and Bk 4+ , we think that Tb 4+ silicates can be a particularly useful study for actinide immobilization and related work. We also began reaction studies with rare earths and both ReO 2 and RuO 2 . These resulted in large single crystals of species like RE 5 Ru 2 O 12 , RE 4 Re 2 O 11 , REReO 4 and RE 2 ReO 5 . Several of these samples have already been sent to ORNL for magnetic and neutron diffraction studies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Exploring the Interaction of Amphiphilic Mycobacterial Lipoarabinomannan with Lipoproteins: Implications for Blood Based Diagnosis

Currently, over one-third of the global population is infected with tuberculosis (TB), one of the world’s most deadly infectious diseases. The current gold standard for TB diagnosis is microbiological culture, which can take up to 6-8 weeks, which is not conducive to timely treatment. There are no reliable diagnostics for TB. Disease manifestation and outcome of diagnostic tests for TB is influenced by co-morbidities such as HIV co-infection, further complicating diagnostics development. Thus, there is a need for reliable diagnostics for TB. This is especially true in pediatric populations where the differential disease presentation further complicates outcomes. This dissertation describes the development and evaluation of new tailored methods-lipoprotein capture and membrane insertion- for the discriminative detection of an amphiphilic mycobacterial biomarker, lipoarabinomannan (LAM), for diagnosis of TB in adult and pediatric populations. LAM is released by Mycobacterium tuberculosis during active infection and associates with serum lipoproteins such as high and low density lipoproteins (HDL/LDL) in the human host. The guiding hypothesis of this work is that the vi sequestration of LAM in immune complexes and by lipoprotein carriers in the host contributes to difficulty in detection of the amphiphilic antigen in blood. To this end, we have evaluated the use of tailored amphiphile detection assays to process and measure sequestered LAM in host blood, and examined the application of this methodology in adults and children with TB disease. In addition, we have developed and studied an in vitro cell model to further extrapolate the impact of association of LAM with host carriers on its ability to induce innate immune processes, in order to better refine and design strategies for its direct detection. Overall, our conclusions indicate that the amphiphilic biochemistry of LAM and its interaction with lipoproteins is a feature which should be taken into account for the effective development of diagnostics.

59 BASIC BIOLOGICAL SCIENCES↗