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DOE OSTI2020

Materials Data on Cs2Li14Tb3O14 by Materials Project

Cs2Li14Tb3O14 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.59 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TbO6 octahedra, corners with seven LiO4 tetrahedra, edges with two TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TbO6 octahedra, corners with six LiO4 tetrahedra, and edges with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three TbO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Li–O bond distances ranging from 1.93–2.13 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 eight LiO4 tetrahedra, edges with two equivalent TbO6 octahedra, and edges with eight equivalent LiO4 tetrahedra. There are two shorter (2.23 Å) and four longer (2.30 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 ten LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.26–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cs1+, three Li1+, and two Tb4+ atoms to form distorted OCs2Li3Tb2 square pyramids that share a cornercorner with one OCs2Li3Tb2 square pyramid, edges with two equivalent OLi6Tb hexagonal pyramids, edges with three equivalent OCs2Li3Tb2 square pyramids, and a faceface with one OCs2Li3Tb2 square pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, four Li1+, and one Tb4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Li1+, and one Tb4+ atom. In the fourth O2- site, O2- is bonded to six Li1+ and one Tb4+ atom to form distorted OLi6Tb hexagonal pyramids that share a cornercorner with one OLi6Tb hexagonal pyramid, an edgeedge with one OLi6Tb hexagonal pyramid, and edges with four equivalent OCs2Li3Tb2 square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2S3 by Materials Project

Tb2S3 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 in a 7-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.84–3.34 Å. In the second Tb3+ site, Tb3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing TbS7 pentagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.76–2.83 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted corner and edge-sharing STb5 square pyramids. In the third S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted corner and edge-sharing STb5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3FeB7 by Materials Project

Tb3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.62–2.73 Å. In the second Tb4+ site, Tb4+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.64–2.68 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are six shorter (2.27 Å) and four longer (2.28 Å) Fe–B bond lengths. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Tb4+, two equivalent Fe3+, and two equivalent B+2.14- atoms. Both B–B bond lengths are 1.71 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Tb4+ and three B+2.14- atoms. There is one shorter (1.91 Å) and two longer (1.96 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Tb4+, two equivalent Fe3+, and three B+2.14- atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Tb4+, two equivalent Fe3+, and three B+2.14- atoms. The B–B bond length is 1.99 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3ReB7 by Materials Project

Tb3ReB7 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 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.66–2.77 Å. In the second Tb3+ site, Tb3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.66–2.71 Å. Re6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.32–2.36 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Re6+, and two equivalent B+2.14- atoms. Both B–B bond lengths are 1.76 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Tb3+ and three B+2.14- atoms. There is one shorter (1.87 Å) and two longer (2.02 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Re6+, and three B+2.14- atoms. The B–B bond length is 1.92 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TbNiB4 by Materials Project

TbNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.78–2.88 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.80 Å) and eight longer (2.85 Å) Tb–B bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.08 Å) and four longer (2.19 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Tb4+, one Ni2+, and four B+1.50- atoms. There is one shorter (1.69 Å) and three longer (1.75 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Tb4+, two equivalent Ni2+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Be2O5 by Materials Project

Be2Tb2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be2+ is bonded to five O2- atoms to form distorted BeO5 square pyramids that share corners with five equivalent BeO5 square pyramids and faces with four equivalent TbO12 cuboctahedra. There is one shorter (1.58 Å) and four longer (1.83 Å) Be–O bond length. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.35 Å. In the second Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form TbO12 cuboctahedra that share corners with four equivalent TbO12 cuboctahedra, faces with four equivalent TbO12 cuboctahedra, and faces with eight equivalent BeO5 square pyramids. There are four shorter (2.56 Å) and eight longer (2.62 Å) Tb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Be2+ and four Tb3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Co12P7 by Materials Project

Tb2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with twelve CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.86 Å. In the second Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.84 Å. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.29 Å) Co–P bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.32 Å. In the third Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, an edgeedge with one TbP6 pentagonal pyramid, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.13–2.27 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.22–2.57 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbTa3O9 by Materials Project

TbTa3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form distorted TbO12 cuboctahedra that share corners with three TbO12 cuboctahedra, faces with two equivalent TbO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.46–2.96 Å. In the second Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form distorted TbO12 cuboctahedra that share corners with three TbO12 cuboctahedra, faces with two equivalent TbO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.43–2.95 Å. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Tb3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Tb3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Tb3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Re2Si2C by Materials Project

Tb2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Tb–Si bond distances ranging from 3.04–3.15 Å. Both Tb–C bond lengths are 2.65 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.46 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Tb3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.57 Å. C4- is bonded to four equivalent Tb3+ and two equivalent Re3+ atoms to form edge-sharing CTb4Re2 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on TbCBr by Materials Project

TbCBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TbCBr sheet oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Br1- atoms. There are a spread of Tb–C bond distances ranging from 2.34–2.66 Å. There are two shorter (2.90 Å) and one longer (3.07 Å) Tb–Br bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Tb3+ and one C2- atom. The C–C bond length is 1.33 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2B4C by Materials Project

Tb2B4C crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb4+ is bonded in a 2-coordinate geometry to six equivalent B+1.50- and two equivalent C2- atoms. There are four shorter (2.75 Å) and two longer (2.99 Å) Tb–B bond lengths. Both Tb–C bond lengths are 2.43 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to six equivalent Tb4+ and three B+1.50- atoms. There is one shorter (1.78 Å) and two longer (1.88 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a single-bond geometry to two equivalent B+1.50- and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Tb4+ and two equivalent B+1.50- atoms to form distorted edge-sharing CTb4B2 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tb3Co2Si3 by Materials Project

Tb3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five Si4- atoms to form TbSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent TbSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are four shorter (2.88 Å) and one longer (3.24 Å) Tb–Si bond lengths. 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 2.95–3.27 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent TbSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent TbSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.33–2.63 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tb3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.81 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Ni12P7 by Materials Project

Tb2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.89 Å. In the second Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.87 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three TbP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.33 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one TbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.32 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three TbP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.35 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four TbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one TbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2RuO5 by Materials Project

Tb2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent TbO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.27–2.40 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.87 Å. Ru4+ is bonded to five O2- atoms to form distorted RuO5 trigonal bipyramids that share corners with three equivalent TbO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent TbO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.90–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with fourteen OTb4 tetrahedra and edges with four OTb3Ru tetrahedra. In the second O2- site, O2- is bonded to three Tb3+ and one Ru4+ atom to form a mixture of distorted corner and edge-sharing OTb3Ru tetrahedra. In the third O2- site, O2- is bonded to three Tb3+ and one Ru4+ atom to form OTb3Ru tetrahedra that share corners with nine OTb4 tetrahedra and edges with four OTb3Ru tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded to two Tb3+ and two equivalent Ru4+ atoms to form distorted OTb2Ru2 tetrahedra that share corners with six OTb4 tetrahedra and edges with five OTb3Ru tetrahedra.

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DOE OSTI2020

Materials Data on Tb2CrSbO7 by Materials Project

Tb2CrSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids, edges with two equivalent CrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.21–2.51 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 2.26–2.52 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. All Cr–O bond lengths are 2.04 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with sixteen OTb4 tetrahedra and edges with six OTb2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing OTb2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing OTb2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Tb3+, one Cr3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OTb2CrSb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbV(SeO4)2 by Materials Project

TbV(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.70 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.64 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.45 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.78 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Tb3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tb3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2S3 by Materials Project

Tb2S3 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 S2- atoms to form distorted edge-sharing TbS7 pentagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.74–2.92 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, face, and corner-sharing STb5 square pyramids. In the third S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, face, and corner-sharing STb5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Cu(GeO4)2 by Materials Project

Tb2Cu(GeO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 2.26–2.82 Å. In the second 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 2.29–2.75 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.66 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.78–1.96 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to two Tb3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTb2CuGe trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+, two equivalent Cu2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to two Tb3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTb2CuGe trigonal pyramids. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Tb3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTb2CuGe trigonal pyramids.

36 MATERIALS SCIENCE↗