cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699712
title: Materials Data on CaPm3 by Materials Project

description: CaPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Pm atoms to form CaPm12 cuboctahedra that share corners with six equivalent CaPm12 cuboctahedra, corners with twelve PmCa4Pm8 cuboctahedra, edges with eighteen PmCa4Pm8 cuboctahedra, faces with eight equivalent CaPm12 cuboctahedra, and faces with twelve PmCa4Pm8 cuboctahedra. There are six shorter (3.70 Å) and six longer (3.72 Å) Ca–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Ca and eight equivalent Pm atoms to form PmCa4Pm8 cuboctahedra that share corners with four equivalent CaPm12 cuboctahedra, corners with fourteen equivalent PmCa4Pm8 cuboctahedra, edges with six equivalent CaPm12 cuboctahedra, edges with twelve equivalent PmCa4Pm8 cuboctahedra, faces with four equivalent CaPm12 cuboctahedra, and faces with sixteen PmCa4Pm8 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.66–3.77 Å. In the second Pm site, Pm is bonded to four equivalent Ca and eight equivalent Pm atoms to form PmCa4Pm8 cuboctahedra that share corners with four equivalent CaPm12 cuboctahedra, corners with fourteen PmCa4Pm8 cuboctahedra, edges with six equivalent CaPm12 cuboctahedra, edges with twelve equivalent PmCa4Pm8 cuboctahedra, faces with four equivalent CaPm12 cuboctahedra, and faces with sixteen PmCa4Pm8 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.66–3.77 Å.
DOI: 10.17188/1699713
title: Materials Data on V2OF5 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: 10.17188/1699714
title: Materials Data on Fe3(OF)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: 10.17188/1699715
title: Materials Data on Tb(VFe2)4 by Materials Project

description: Tb(VFe2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent V and sixteen Fe atoms. All Tb–V bond lengths are 3.03 Å. There are eight shorter (3.05 Å) and eight longer (3.23 Å) Tb–Fe bond lengths. V is bonded in a 10-coordinate geometry to one Tb, one V, and eight Fe atoms. The V–V bond length is 2.44 Å. There are a spread of V–Fe bond distances ranging from 2.59–2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four equivalent V, and six Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2V4Fe6 cuboctahedra. There are two shorter (2.36 Å) and four longer (2.44 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent V, and six Fe atoms. Both Fe–Fe bond lengths are 2.73 Å.
DOI: 10.17188/1699716
title: Materials Data on Ba2MnAl2CuF14 by Materials Project

description: Ba2MnCuAl2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.03 Å. Mn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.17–2.53 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cu–F bond distances ranging from 1.92–2.37 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mn2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mn2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mn2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Al3+ atom.
DOI: 10.17188/1699717
title: Materials Data on ZnCr2CuO7 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: 10.17188/1699719
title: Materials Data on LiMn(PO4)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: 10.17188/1699720
title: Materials Data on Li2Mn3(BO3)3 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: 10.17188/1699721
title: Materials Data on FeH12C5NCl2O5 by Materials Project

description: FeC2(O2Cl)2C3H7NH3H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four trimethylazanium molecules; four water molecules; and two FeC2(O2Cl)2 ribbons oriented in the (0, 1, 0) direction. In each FeC2(O2Cl)2 ribbon, Fe3+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.15 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom.
DOI: 10.17188/1699722
title: Materials Data on NdMgSe3 by Materials Project

description: MgNdSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form MgSe6 octahedra that share corners with eight equivalent NdSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.67–3.03 Å. Nd3+ is bonded to four Se+1.67- atoms to form NdSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one NdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–76°. There are a spread of Nd–Se bond distances ranging from 2.81–2.83 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Nd3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Nd3+ atoms to form edge-sharing SeNd2Mg2 tetrahedra.
DOI: 10.17188/1699723
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four Ca and eight Mg atoms to form a mixture of distorted face and corner-sharing CaCa4Mg8 cuboctahedra. There are two shorter (3.45 Å) and two longer (3.71 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.37–3.63 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and eight Mg atoms. Both Ca–Ca bond lengths are 3.45 Å. There are a spread of Ca–Mg bond distances ranging from 3.25–3.58 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Ca and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.38–3.51 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Ca and five Mg atoms. There are one shorter (3.22 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Ca and six Mg atoms. There are two shorter (3.28 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Ca and seven Mg atoms. Both Mg–Mg bond lengths are 3.45 Å.
DOI: 10.17188/1699724
title: Materials Data on K(IO3)2 by Materials Project

description: K(O3I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.17 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.87–3.07 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the second O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.88 Å) and one longer (2.38 Å) O–I bond lengths. In the third O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent K and two I atoms. There are one shorter (1.85 Å) and one longer (2.61 Å) O–I bond lengths. In the fifth O site, O is bonded in a 4-coordinate geometry to two K and two I atoms. There are one shorter (1.84 Å) and one longer (2.68 Å) O–I bond lengths. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.91 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.89 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two K and two I atoms. There are one shorter (1.85 Å) and one longer (2.63 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three O atoms. In the second I site, I is bonded in a 6-coordinate geometry to five O atoms. In the third I site, I is bonded in a 3-coordinate geometry to five O atoms.
DOI: 10.17188/1699725
title: Materials Data on KTeP2 by Materials Project

description: KPTeP crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four phosphine molecules and one KPTe framework. In the KPTe framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing KTe4 trigonal pyramids. There are a spread of K–Te bond distances ranging from 3.66–3.74 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.53–3.88 Å. There are two inequivalent P+0.50+ sites. In the first P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Te2- atom. The P–Te bond length is 2.50 Å. In the second P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Te2- atom. The P–Te bond length is 2.50 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five K1+ and one P+0.50+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and one P+0.50+ atom.
DOI: 10.17188/1699727
title: Materials Data on CrFeS2 by Materials Project

description: CrFeS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent FeS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.36 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–S bond lengths are 2.28 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Cr2+ and three equivalent Fe2+ atoms.
DOI: 10.17188/1699728
title: Materials Data on AgGe2N3 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: 10.17188/1699729
title: Materials Data on Fe4Te3N2 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: 10.17188/1699730
title: Materials Data on Li4Fe(PO3)6 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: 10.17188/1699731
title: Materials Data on Bi6W4O21 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: 10.17188/1699732
title: Materials Data on CsRb3 by Materials Project

description: CsRb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Rb atoms to form a mixture of edge, corner, and face-sharing CsRb12 cuboctahedra. There are four shorter (5.02 Å) and eight longer (5.24 Å) Cs–Rb bond lengths. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent Rb atoms. All Rb–Rb bond lengths are 5.02 Å. In the second Rb site, Rb is bonded in a square co-planar geometry to four equivalent Cs atoms.
DOI: 10.17188/1699733
title: Materials Data on CaB3O10 by Materials Project

description: (CaB3O7)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one CaB3O7 sheet oriented in the (0, 0, 1) direction. In the CaB3O7 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) B–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom.
DOI: 10.17188/1699734
title: Materials Data on CsRb2TbCl6 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: 10.17188/1699735
title: Materials Data on U4(TeSe)3 by Materials Project

description: U4(TeSe)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 7-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of U–Te bond distances ranging from 3.14–3.60 Å. There are two shorter (2.93 Å) and one longer (2.96 Å) U–Se bond lengths. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to three Te2- and five Se2- atoms. There are two shorter (3.14 Å) and one longer (3.33 Å) U–Te bond lengths. There are a spread of U–Se bond distances ranging from 2.98–3.13 Å. In the third U3+ site, U3+ is bonded to three Te2- and four Se2- atoms to form a mixture of distorted corner and edge-sharing UTe3Se4 pentagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.02–3.12 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) U–Se bond lengths. In the fourth U3+ site, U3+ is bonded to four Te2- and three Se2- atoms to form distorted UTe4Se3 pentagonal bipyramids that share corners with two equivalent UTe4Se3 pentagonal bipyramids and edges with four UTe3Se4 pentagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.03–3.12 Å. All U–Se bond lengths are 2.94 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five U3+ atoms to form distorted TeU5 square pyramids that share corners with four equivalent SeU5 trigonal bipyramids and edges with two equivalent TeU5 square pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five U3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to five U3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five U3+ atoms. In the second Se2- site, Se2- is bonded to five U3+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four equivalent TeU5 square pyramids and edges with two equivalent SeU5 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five U3+ atoms.
DOI: 10.17188/1699736
title: Materials Data on Al2CuRh by Materials Project

description: RhCuAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RhCuAl2 ribbons oriented in the (0, 1, 0) direction. Rh is bonded in a linear geometry to two equivalent Al atoms. Both Rh–Al bond lengths are 2.33 Å. Cu is bonded in a linear geometry to two equivalent Al atoms. Both Cu–Al bond lengths are 2.43 Å. Al is bonded in a linear geometry to one Rh and one Cu atom.
DOI: 10.17188/1699737
title: Materials Data on CdNi3C by Materials Project

description: CdCNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Cd and two equivalent C atoms. All Ni–Cd bond lengths are 2.73 Å. Both Ni–C bond lengths are 1.93 Å. Cd is bonded to twelve equivalent Ni atoms to form CdNi12 cuboctahedra that share corners with twelve equivalent CdNi12 cuboctahedra, faces with six equivalent CdNi12 cuboctahedra, and faces with eight equivalent CNi6 octahedra. C is bonded to six equivalent Ni atoms to form CNi6 octahedra that share corners with six equivalent CNi6 octahedra and faces with eight equivalent CdNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699738
title: Materials Data on LiCdFeF6 by Materials Project

description: LiFeCdF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.05 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–F bond lengths are 1.96 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. All Cd–F bond lengths are 2.28 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Cd2+ atom.
DOI: 10.17188/1699739
title: Materials Data on Li4VF6 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: 10.17188/1699740
title: Materials Data on Tb(NiSb)2 by Materials Project

description: Tb(NiSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.33 Å) and four longer (3.42 Å) Tb–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.47 Å) and four longer (2.54 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Tb3+ and four equivalent Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Tb3+ and five Ni+1.50+ atoms.