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DOE OSTI2020

Materials Data on TbOF by Materials Project

TbOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Tb–O bond lengths are 2.29 Å. There are three shorter (2.46 Å) and one longer (2.48 Å) Tb–F bond lengths. O2- is bonded to four equivalent Tb3+ atoms to form distorted OTb4 tetrahedra that share corners with six equivalent OTb4 tetrahedra, corners with ten equivalent FTb4 tetrahedra, edges with three equivalent OTb4 tetrahedra, and edges with three equivalent FTb4 tetrahedra. F1- is bonded to four equivalent Tb3+ atoms to form distorted FTb4 tetrahedra that share corners with six equivalent FTb4 tetrahedra, corners with ten equivalent OTb4 tetrahedra, edges with three equivalent OTb4 tetrahedra, and edges with three equivalent FTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Se3 by Materials Project

Tb2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing TbSe7 pentagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.89–2.98 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.97–3.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to five Tb3+ atoms. In the second Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2TeO2 by Materials Project

Tb2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Tb–Te bond lengths are 3.46 Å. All Tb–O bond lengths are 2.26 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Tb3+ atoms. O2- is bonded to four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Co29(Si2B5)2 by Materials Project

CoTb3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tb3Co28(B5Si2)2 framework. In the Tb3Co28(B5Si2)2 framework, there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.19 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tb–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.04–2.12 Å. The Co–Si bond length is 2.33 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.55 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.38 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.12 Å. The Co–Si bond length is 2.35 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.13 Å. Both Co–Si bond lengths are 2.66 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Tb3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, face, and corner-sharing SiTb3Co9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSbPt by Materials Project

TbPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb3+ is bonded to four equivalent Pt2- and six equivalent Sb1- atoms to form a mixture of distorted corner and face-sharing TbSb6Pt4 tetrahedra. All Tb–Pt bond lengths are 2.87 Å. All Tb–Sb bond lengths are 3.32 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Tb3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.87 Å. Sb1- is bonded in a 10-coordinate geometry to six equivalent Tb3+ and four equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TbSi2O7 by Materials Project

K3TbSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.94 Å) and three longer (3.03 Å) K–O bond lengths. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Tb–O bond lengths are 2.31 Å. In the second Tb3+ site, Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Tb–O bond lengths are 2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbO6 octahedra, a cornercorner with one TbO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Tb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Tb3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Si3Rh by Materials Project

Tb2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to twelve equivalent Si4- atoms to form TbSi12 cuboctahedra that share edges with twelve equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with six equivalent TbSi8 hexagonal bipyramids. All Tb–Si bond lengths are 3.09 Å. In the second Tb4+ site, Tb4+ is bonded to eight equivalent Si4- atoms to form TbSi8 hexagonal bipyramids that share corners with eight equivalent TbSi8 hexagonal bipyramids, edges with four equivalent TbSi12 cuboctahedra, edges with four equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with two equivalent TbSi8 hexagonal bipyramids. There are four shorter (3.04 Å) and four longer (3.14 Å) Tb–Si bond lengths. Rh4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Rh–Si bond lengths are 2.37 Å. Si4- is bonded in a 1-coordinate geometry to six Tb4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(TbTe2)2 by Materials Project

Ba(TbTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.57–3.76 Å. There are two 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 octahedra tilt angles range from 47–59°. There are a spread of Tb–Te bond distances ranging from 3.07–3.15 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 octahedra tilt angles range from 47–59°. There are a spread of Tb–Te bond distances ranging from 3.08–3.14 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tb3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tb3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tb3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Tb2Cd3S10 by Materials Project

Ba4Tb2Cd3S10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.76 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent TbS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, edges with three TbS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with two equivalent CdS4 tetrahedra, edges with two equivalent CdS4 trigonal pyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–S bond distances ranging from 3.11–3.33 Å. In the third Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent TbS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, corners with five CdS4 trigonal pyramids, edges with three TbS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, an edgeedge with one CdS4 trigonal pyramid, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ba–S bond distances ranging from 3.17–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.57 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, edges with three BaS7 pentagonal bipyramids, and edges with four CdS4 trigonal pyramids. There are a spread of Tb–S bond distances ranging from 2.77–2.84 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with two equivalent BaS7 pentagonal bipyramids, corners with three equivalent CdS4 tetrahedra, edges with two equivalent TbS6 octahedra, and edges with three BaS7 pentagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.77–2.81 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent TbS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, a cornercorner with one CdS4 trigonal pyramid, and edges with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of Cd–S bond distances ranging from 2.48–2.72 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with two equivalent BaS7 pentagonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent TbS6 octahedra, and an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Cd–S bond distances ranging from 2.46–2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 trigonal pyramids that share corners with three equivalent BaS7 pentagonal bipyramids, a cornercorner with one CdS4 tetrahedra, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent TbS6 octahedra, and edges with two equivalent BaS7 pentagonal bipyramids. There are a spread of Cd–S bond distances ranging from 2.55–2.70 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and two equivalent Tb3+ atoms to form distorted SBa3Tb2 trigonal bipyramids that share corners with six SBa4Cd square pyramids, edges with two equivalent SBa4TbCd octahedra, edges with two SBa3Tb2 square pyramids, and edges with two equivalent SBa3Tb2 trigonal bipyramids. In the second S2- site, S2- is bonded to three Ba2+ and two equivalent Tb3+ atoms to form distorted SBa3Tb2 square pyramids that share corners with four equivalent SBa4Cd2 octahedra, corners with two equivalent SBa2TbCd2 square pyramids, corners with two equivalent SBa3Tb2 trigonal bipyramids, edges with five SBa4Cd2 octahedra, edges with three SBa3Tb2 square pyramids, and an edgeedge with one SBa3Tb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–50°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Tb3+, and two equivalent Cd2+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+, one Tb3+, and two equivalent Cd2+ atoms to form distorted SBa2TbCd2 square pyramids that share corners with two equivalent SBa4Cd2 octahedra, corners with four SBa3Tb2 square pyramids, edges with three SBa4Cd2 octahedra, and edges with three SBa3Tb2 square pyramids. The corner-sharing octahedral tilt angles are 54°. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+, one Tb3+, and two equivalent Cd2+ atoms. In the sixth S2- site, S2- is bonded to four Ba2+ and one Cd2+ atom to form distorted SBa4Cd square pyramids that share corners with two equivalent SBa4TbCd octahedra, corners with two equivalent SBa2TbCd2 square pyramids, corners with four equivalent SBa3Tb2 trigonal bipyramids, an edgeedge with one SBa4TbCd octahedra, edges with two equivalent SBa4Cd square pyramids, and an edgeedge with one SBa3Tb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the seventh S2- site, S2- is bonded to four Ba2+ and two Cd2+ atoms to form distorted SBa4Cd2 octahedra that share corners with six SBa4TbCd octahedra, corners with six SBa3Tb2 square pyramids, edges with two equivalent SBa4Cd2 octahedra, edges with two SBa2TbCd2 square pyramids, and faces with two SBa4TbCd octahedra. The corner-sharing octahedra tilt angles range from 41–59°. In the eighth S2- site, S2- is bonded to four Ba2+, one Tb3+, and one Cd2+ atom to form SBa4TbCd octahedra that share corners with four SBa4Cd2 octahedra, corners with two equivalent SBa4Cd square pyramids, edges with three SBa4TbCd octahedra, edges with three SBa3Tb2 square pyramids, edges with two equivalent SBa3Tb2 trigonal bipyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Tb3+, and one Cd2+ atom. In the tenth S2- site, S2- is bonded to three Ba2+, two equivalent Tb3+, and one Cd2+ atom to form distorted SBa3Tb2Cd octahedra that share corners with six SBa4Cd2 octahedra, edges with three SBa4TbCd octahedra, edges with four SBa3Tb2 square pyramids, and a faceface with one SBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 21–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTb2O4 by Materials Project

SrTb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.93 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Tb–O bond distances ranging from 2.23–2.40 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Tb–O bond distances ranging from 2.27–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OSr2Tb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaTb2ZnO5 by Materials Project

BaTb2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.34 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with four equivalent TbO7 pentagonal bipyramids, edges with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one TbO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.32–2.42 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five TbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one TbO7 pentagonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.33–2.39 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five equivalent TbO7 pentagonal bipyramids, edges with three TbO7 pentagonal bipyramids, and a faceface with one TbO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Tb3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Tb2Zn octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Tb3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tb3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTb2O4 by Materials Project

BaTb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Tb–O bond distances ranging from 2.27–2.37 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Tb–O bond distances ranging from 2.28–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tb3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tb3+ atoms to form distorted edge-sharing OBa2Tb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3Fe5O12 by Materials Project

Tb3Fe5O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.49 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.48 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 1.90 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded to two Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to two Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Tb3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTb2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAg3H6C6(N2O)3 by Materials Project

TbAg3C6H6(N2O)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Tb–N bond lengths are 2.52 Å. All Tb–O bond lengths are 2.44 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 1-coordinate geometry to one Tb3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one Tb3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TbO3 by Materials Project

Na2TbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.50 Å) and two longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TbO6 octahedra, edges with four TbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.43–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TbO6 octahedra, edges with four TbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.28 Å) and four longer (2.29 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.28 Å) and two longer (2.29 Å) Tb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2FeSi2 by Materials Project

Tb2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Si4- atoms to form distorted TbSi6 pentagonal pyramids that share corners with four equivalent TbSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent TbSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one TbSi6 pentagonal pyramid. There are a spread of Tb–Si bond distances ranging from 2.85–3.23 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.90–3.25 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent TbSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent TbSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.33–2.46 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.53 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tb3+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3ReO7 by Materials Project

Tb3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.64 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Tb–O bond distances ranging from 2.24–2.75 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.90 Å) and four longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3GaO6 by Materials Project

Tb3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent TbO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.29–2.46 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 2.23–2.61 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TbO7 pentagonal bipyramid and an edgeedge with one TbO7 pentagonal bipyramid. There is one shorter (1.86 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Ga3+ atom to form distorted OTb3Ga tetrahedra that share corners with eight equivalent OTb4 tetrahedra, corners with four equivalent OTb3Ga trigonal pyramids, and edges with two equivalent OTb3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with six OTb3Ga tetrahedra, corners with six equivalent OTb3Ga trigonal pyramids, edges with three equivalent OTb4 tetrahedra, and an edgeedge with one OTb3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Tb3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OTb3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗