cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699843
title: Materials Data on Li5Ni5(SbO6)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1699844
title: Materials Data on Sr4Nb3PO14 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1699846
title: Materials Data on YbPrSe2 by Materials Project

description: YbPrSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Se atoms to form YbSe6 octahedra that share corners with six equivalent PrSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent PrSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Yb–Se bond lengths are 2.93 Å. Pr is bonded to six equivalent Se atoms to form PrSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent PrSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–Se bond lengths are 3.03 Å. Se is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of corner and edge-sharing SeYb3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699847
title: Materials Data on Mg4Si3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1699848
title: Materials Data on Er(ClO2)3 by Materials Project

description: Er(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Er(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Er is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Er–O bond distances ranging from 2.17–2.42 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.54 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1699849
title: Materials Data on FeGe3H4PbO10 by Materials Project

description: FePbGe3H4O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent GeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.25 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.78 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–1.95 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent GeO6 octahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Fe2+, one Ge4+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+ and two Ge4+ atoms.
DOI: 10.17188/1699850
title: Materials Data on Fe3Te by Materials Project

description: Fe3Te is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Te atoms. All Fe–Fe bond lengths are 2.61 Å. All Fe–Te bond lengths are 2.61 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six equivalent Te atoms. All Fe–Te bond lengths are 3.01 Å. Te is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.
DOI: 10.17188/1699851
title: Materials Data on FeOF by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1699853
title: Materials Data on Ba15Dy4U5(FeO6)8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1699854
title: Materials Data on Mn2Sb2H8S5N4 by Materials Project

description: Mn2Sb2N4H8S5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mn2Sb2N4H8S5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two N3- and four S2- atoms to form a mixture of edge and corner-sharing MnS4N2 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Mn–N bond lengths are 2.37 Å. There are a spread of Mn–S bond distances ranging from 2.56–2.65 Å. In the second Mn2+ site, Mn2+ is bonded to two N3- and four S2- atoms to form a mixture of distorted edge and corner-sharing MnS4N2 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.27 Å) and one longer (2.38 Å) Mn–N bond lengths. There are a spread of Mn–S bond distances ranging from 2.56–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Mn2+ and two Sb5+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Mn2+ and two Sb5+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Mn2+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Mn2+ and one Sb5+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one Sb5+ atom.
DOI: 10.17188/1699855
title: Materials Data on Ce3Al11 by Materials Project

description: Al11Ce3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.60 Å. In the second Ce site, Ce is bonded to sixteen Al atoms to form distorted CeAl16 cuboctahedra that share corners with four equivalent AlCe4Al8 cuboctahedra, faces with two equivalent CeAl16 cuboctahedra, and faces with six AlCe4Al8 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.26–3.59 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–2.73 Å. In the second Al site, Al is bonded to four Ce and eight Al atoms to form distorted AlCe4Al8 cuboctahedra that share corners with four equivalent AlCe4Al8 cuboctahedra, an edgeedge with one AlCe4Al8 cuboctahedra, faces with two equivalent CeAl16 cuboctahedra, and faces with five AlCe4Al8 cuboctahedra. There are four shorter (2.81 Å) and two longer (3.05 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to four Ce and six Al atoms. The Al–Al bond length is 2.87 Å. In the fourth Al site, Al is bonded to four equivalent Ce and eight Al atoms to form distorted AlCe4Al8 cuboctahedra that share corners with four equivalent CeAl16 cuboctahedra, faces with two equivalent CeAl16 cuboctahedra, and faces with six AlCe4Al8 cuboctahedra.
DOI: 10.17188/1699857
title: Materials Data on Dy3Sc2Al3O12 by Materials Project

description: Dy3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Dy–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1699858
title: Materials Data on FeOF by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1699859
title: Materials Data on Na3TbBr6 by Materials Project

description: Na3TbBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent TbBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Na–Br bond distances ranging from 2.93–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.98–3.53 Å. Tb3+ is bonded to six Br1- atoms to form TbBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Tb–Br bond distances ranging from 2.80–2.84 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Na1+ and one Tb3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Tb3+ atom to form distorted corner-sharing BrNa3Tb trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Na1+ and one Tb3+ atom.
DOI: 10.17188/1699860
title: Materials Data on HfBi2 by Materials Project

description: HfBi2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.08–3.27 Å. In the second Hf site, Hf is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.06–3.19 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Hf and three Bi atoms. There are one shorter (3.12 Å) and two longer (3.25 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Hf atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Hf and two equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six Hf atoms.
DOI: 10.17188/1699861
title: Materials Data on Na5EuTaAs4 by Materials Project

description: Na5EuTaAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 square pyramids that share a cornercorner with one TaAs4 tetrahedra, corners with seven NaAs4 trigonal pyramids, edges with two equivalent NaAs5 square pyramids, edges with two equivalent TaAs4 tetrahedra, and edges with four NaAs4 trigonal pyramids. There are a spread of Na–As bond distances ranging from 3.11–3.41 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.05–3.38 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with five equivalent NaAs5 square pyramids, corners with two equivalent TaAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TaAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.92–3.15 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share a cornercorner with one NaAs5 square pyramid, corners with two equivalent TaAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, edges with two equivalent NaAs5 square pyramids, and an edgeedge with one TaAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.96–3.18 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share a cornercorner with one NaAs5 square pyramid, corners with two equivalent TaAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, edges with two equivalent NaAs5 square pyramids, and an edgeedge with one TaAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.99–3.17 Å. Eu2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Eu–As bond distances ranging from 3.07–3.66 Å. Ta5+ is bonded to four As3- atoms to form TaAs4 tetrahedra that share a cornercorner with one NaAs5 square pyramid, corners with six NaAs4 trigonal pyramids, edges with two equivalent NaAs5 square pyramids, and edges with three NaAs4 trigonal pyramids. There are a spread of Ta–As bond distances ranging from 2.48–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to five Na1+, two equivalent Eu2+, and one Ta5+ atom. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Eu2+, and one Ta5+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to six Na1+, one Eu2+, and one Ta5+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to six Na1+, one Eu2+, and one Ta5+ atom.
DOI: 10.17188/1699862
title: Materials Data on V2O5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1699863
title: Materials Data on Zr2CoS4 by Materials Project

description: Zr2CoS4 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent CoS4 tetrahedra, edges with six ZrS6 octahedra, and an edgeedge with one CoS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.63 Å. In the second Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share a cornercorner with one CoS4 tetrahedra, edges with six ZrS6 octahedra, and edges with two equivalent CoS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.59–2.66 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six ZrS6 octahedra, corners with two equivalent CoS4 tetrahedra, and edges with three ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Co–S bond distances ranging from 2.17–2.31 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded to three Zr3+ and two equivalent Co2+ atoms to form distorted edge-sharing SZr3Co2 square pyramids.
DOI: 10.17188/1699864
title: Materials Data on Ba3CaLa2Cu6O13 by Materials Project

description: Ba3CaLa2Cu6O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.96 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.55 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.64 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.26 Å. In the third Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBaCaLa2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ca2+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to two Ba2+, two La3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1699865
title: Materials Data on CaTb3 by Materials Project

description: CaTb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Tb atoms to form CaTb12 cuboctahedra that share corners with four equivalent CaTb12 cuboctahedra, corners with eight equivalent TbCa4Tb8 cuboctahedra, edges with eight equivalent CaTb12 cuboctahedra, edges with sixteen equivalent TbCa4Tb8 cuboctahedra, faces with four equivalent CaTb12 cuboctahedra, and faces with fourteen TbCa4Tb8 cuboctahedra. There are eight shorter (3.61 Å) and four longer (3.62 Å) Ca–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ca and eight Tb atoms to form TbCa4Tb8 cuboctahedra that share corners with twelve equivalent TbCa4Tb8 cuboctahedra, edges with eight equivalent CaTb12 cuboctahedra, edges with sixteen TbCa4Tb8 cuboctahedra, faces with four equivalent CaTb12 cuboctahedra, and faces with fourteen TbCa4Tb8 cuboctahedra. There are four shorter (3.61 Å) and four longer (3.62 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Ca and eight equivalent Tb atoms to form TbCa4Tb8 cuboctahedra that share corners with four equivalent TbCa4Tb8 cuboctahedra, corners with eight equivalent CaTb12 cuboctahedra, edges with twenty-four TbCa4Tb8 cuboctahedra, faces with six equivalent CaTb12 cuboctahedra, and faces with twelve TbCa4Tb8 cuboctahedra.