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Materials Data on Tb2SeO2 by Materials Project

Tb2O2Se crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Tb–Se bond lengths are 3.33 Å. All Tb–O bond lengths are 2.24 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Tb3+ atoms. O2- is bonded to four equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.

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Materials Data on Na5Tb4Si4O16F by Materials Project

Na5Tb4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.85 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.62 Å) and four longer (2.82 Å) Na–O bond lengths. Both Na–F bond lengths are 2.73 Å. Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.57 Å. The Tb–F bond length is 2.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Tb3+, one Si4+, and one F1- atom. The O–F bond length is 2.78 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Tb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Tb3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Tb3+, one Si4+, and one F1- atom. The O–F bond length is 2.70 Å. F1- is bonded in a 6-coordinate geometry to two equivalent Na1+, four equivalent Tb3+, and eight O2- atoms.

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Materials Data on Sr(TbS2)2 by Materials Project

Sr(TbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.10–3.32 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Tb–S bond distances ranging from 2.73–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TbS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Tb–S bond distances ranging from 2.70–2.80 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Tb3+ atoms to form distorted edge-sharing SSr2Tb3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Tb3+ atoms.

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Materials Data on TbTiClO3 by Materials Project

TbTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.50 Å. There are a spread of Tb–Cl bond distances ranging from 2.87–3.18 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tb3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTbTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Tb3+ atoms.

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Materials Data on TbH2ClO2 by Materials Project

TbH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TbH2O2Cl sheet oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.43 Å. Both Tb–Cl bond lengths are 2.90 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tb3+ and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Tb3+ atoms.

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Materials Data on Tb2MgSe4 by Materials Project

MgTb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four TbSe6 octahedra, edges with four TbSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–Se bond distances ranging from 2.66–2.76 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six TbSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.84–2.96 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four TbSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.78–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SeTb2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form SeTb3Mg2 square pyramids that share corners with two equivalent SeTb2Mg3 square pyramids and edges with five SeTb3Mg2 square pyramids.

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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. There are six shorter (3.08 Å) and six longer (3.09 Å) Tb–Si bond lengths. 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 (3.08 Å) and four longer (3.11 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 2.35 Å.

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Materials Data on TbFeSb3 by Materials Project

TbFeSb3 crystallizes in the orthorhombic Pbcm 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 Sb2- atoms. There are a spread of Tb–Sb bond distances ranging from 3.16–3.37 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Tb–Sb bond distances ranging from 3.14–3.29 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted edge, face, and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.68 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Tb3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Tb3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.08 Å. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Tb3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Tb3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Tb3+ and four equivalent Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.99–3.05 Å.

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Materials Data on TbAsS by Materials Project

TbAsS is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 5-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Tb–As bond distances ranging from 3.11–3.18 Å. There are a spread of Tb–S bond distances ranging from 2.81–2.87 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.55–2.91 Å. S2- is bonded to five equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids.

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Materials Data on Tb2MgS4 by Materials Project

MgTb2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent TbS6 octahedra, corners with four equivalent TbS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent TbS6 octahedra, and edges with three equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mg–S bond distances ranging from 2.54–2.66 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four equivalent TbS6 octahedra, edges with three equivalent MgS6 octahedra, edges with three equivalent TbS6 octahedra, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Tb–S bond distances ranging from 2.73–3.07 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with four equivalent TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with three equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Tb–S bond distances ranging from 2.71–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Tb3+ atoms to form distorted STb4Mg trigonal bipyramids that share corners with eight STb3Mg2 square pyramids, corners with five equivalent STb3Mg tetrahedra, edges with four STb3Mg2 square pyramids, an edgeedge with one STb3Mg tetrahedra, and edges with two equivalent STb4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form STb3Mg2 square pyramids that share corners with two equivalent STb3Mg2 square pyramids, corners with two equivalent STb3Mg tetrahedra, corners with six equivalent STb4Mg trigonal bipyramids, edges with five STb3Mg2 square pyramids, edges with two equivalent STb3Mg tetrahedra, and an edgeedge with one STb4Mg trigonal bipyramid. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form STb3Mg2 square pyramids that share corners with two equivalent STb3Mg2 square pyramids, corners with five equivalent STb3Mg tetrahedra, corners with two equivalent STb4Mg trigonal bipyramids, edges with five STb3Mg2 square pyramids, an edgeedge with one STb3Mg tetrahedra, and edges with three equivalent STb4Mg trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Mg2+ and three Tb3+ atoms to form distorted STb3Mg tetrahedra that share corners with seven STb3Mg2 square pyramids, corners with two equivalent STb3Mg tetrahedra, corners with five equivalent STb4Mg trigonal bipyramids, edges with three STb3Mg2 square pyramids, and an edgeedge with one STb4Mg trigonal bipyramid.

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Materials Data on Tb3RuO7 by Materials Project

Tb3RuO7 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 (2.34 Å) and four longer (2.65 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 RuO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Tb–O bond distances ranging from 2.22–2.50 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. All Ru–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ru5+ atom. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ru5+ atoms.

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Materials Data on RbTb2Cl7 by Materials Project

RbTb2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.74 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.71–2.80 Å. In the second Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.71–2.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Tb3+ atoms.

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Materials Data on Tb2B6Ru by Materials Project

Tb2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Tb–B bond distances ranging from 2.74–2.82 Å. In the second Tb3+ site, Tb3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing TbB12 cuboctahedra. There are a spread of Tb–B bond distances ranging from 2.62–2.65 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.35–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.89 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Tb3+ and three B2- atoms. The B–B bond length is 2.18 Å.

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Materials Data on Tb3B7W by Materials Project

Tb3WB7 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 2.67–2.75 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 2.66–2.73 Å. W6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of W–B bond distances ranging from 2.33–2.39 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 six Tb3+ and three B+2.14- atoms. There is one shorter (1.85 Å) and two longer (1.99 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.91 Å) and one 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 equivalent Tb3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Tb3+, two equivalent W6+, and two equivalent B+2.14- atoms.

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Materials Data on Tb2Te3 by Materials Project

Tb2Te3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. 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 octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.09–3.13 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 0–1°. There are four shorter (3.09 Å) and two longer (3.10 Å) Tb–Te bond lengths. There are two 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 rectangular see-saw-like geometry to four Tb3+ atoms.

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Materials Data on TbPRu2C by Materials Project

TbRu2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to four equivalent C4- and three equivalent P3- atoms. All Tb–C bond lengths are 2.64 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Tb–P bond lengths. Ru2+ is bonded in a distorted single-bond geometry to one C4- and three equivalent P3- atoms. The Ru–C bond length is 1.87 Å. There are one shorter (2.43 Å) and two longer (2.46 Å) Ru–P bond lengths. C4- is bonded to four equivalent Tb3+ and two equivalent Ru2+ atoms to form a mixture of edge and corner-sharing CTb4Ru2 octahedra. The corner-sharing octahedral tilt angles are 22°. P3- is bonded in a 9-coordinate geometry to three equivalent Tb3+ and six equivalent Ru2+ atoms.

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Materials Data on Tb2MnS4 by Materials Project

Tb2MnS4 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 in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.06 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with three equivalent MnS6 octahedra, edges with two equivalent TbS6 octahedra, and edges with three equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Tb–S bond distances ranging from 2.71–2.78 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent TbS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with three equivalent TbS6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Mn–S bond distances ranging from 2.50–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Tb3+ and one Mn2+ atom to form distorted STb4Mn trigonal bipyramids that share corners with eight STb3Mn2 square pyramids, corners with five equivalent STb3Mn tetrahedra, edges with four STb3Mn2 square pyramids, an edgeedge with one STb3Mn tetrahedra, and edges with two equivalent STb4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Tb3+ and two equivalent Mn2+ atoms to form STb3Mn2 square pyramids that share corners with two equivalent STb3Mn2 square pyramids, corners with two equivalent STb3Mn tetrahedra, corners with six equivalent STb4Mn trigonal bipyramids, edges with five STb3Mn2 square pyramids, edges with two equivalent STb3Mn tetrahedra, and an edgeedge with one STb4Mn trigonal bipyramid. In the third S2- site, S2- is bonded to three Tb3+ and two equivalent Mn2+ atoms to form STb3Mn2 square pyramids that share corners with two equivalent STb3Mn2 square pyramids, corners with five equivalent STb3Mn tetrahedra, corners with two equivalent STb4Mn trigonal bipyramids, edges with five STb3Mn2 square pyramids, an edgeedge with one STb3Mn tetrahedra, and edges with three equivalent STb4Mn trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tb3+ and one Mn2+ atom to form distorted STb3Mn tetrahedra that share corners with seven STb3Mn2 square pyramids, corners with two equivalent STb3Mn tetrahedra, corners with five equivalent STb4Mn trigonal bipyramids, edges with three STb3Mn2 square pyramids, and an edgeedge with one STb4Mn trigonal bipyramid.

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DOE OSTI2020

Materials Data on Tb5Co19P12 by Materials Project

Tb5Co19P12 crystallizes in the trigonal P31m 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 nine CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.82 Å. In the second Tb3+ site, Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with four equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. There are a spread of Tb–P bond distances ranging from 2.84–2.88 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.35 Å) Co–P bond lengths. In the second Co+1.11+ site, Co+1.11+ is bonded in a 1-coordinate geometry to five P3- atoms. There are one shorter (2.20 Å) and four longer (2.59 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ 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 a spread of Co–P bond distances ranging from 2.22–2.34 Å. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight TbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.22 Å) Co–P bond lengths. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.17 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Tb3+ and five Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.11+ atoms.

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