cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733577
title: Materials Data on TmFe2SiC by Materials Project

description: TmFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.92 Å) and two longer (2.95 Å) Tm–Si bond lengths. All Tm–C bond lengths are 2.55 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.34 Å) and one longer (2.35 Å) Fe–Si bond lengths. The Fe–C bond length is 1.77 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Tm3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Tm3+ and two equivalent Fe+2.50+ atoms to form a mixture of corner and edge-sharing CTm4Fe2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1733578
title: Materials Data on Na3AsCl6 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: 10.17188/1733579
title: Materials Data on MgAl2(PO4)3 by Materials Project

description: MgAl2(PO4)3 is Keatite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.89–1.93 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.54 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a linear geometry to one Al and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom.
DOI: 10.17188/1733580
title: Materials Data on LiVN2 by Materials Project

description: LiVN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra and corners with eight equivalent VN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.17 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with four equivalent VN4 tetrahedra and corners with eight equivalent LiN4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.82 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Li1+ and two equivalent V5+ atoms to form corner-sharing NLi2V2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Li1+ and two equivalent V5+ atoms to form distorted corner-sharing NLi2V2 tetrahedra.
DOI: 10.17188/1733581
title: Materials Data on LiMnPO4 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: 10.17188/1733582
title: Materials Data on TaTiSe4 by Materials Project

description: TiTaSe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one TiTaSe4 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are four shorter (2.57 Å) and two longer (2.60 Å) Ti–Se bond lengths. Ta4+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with four equivalent TiSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.61 Å) Ta–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Ta4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Ta4+ atoms.
DOI: 10.17188/1733583
title: Materials Data on V3CrO8 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: 10.17188/1733584
title: Materials Data on Mn3Sn(PO4)4 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: 10.17188/1733585
title: Materials Data on Li10Co4O9 by Materials Project

description: Li10Co4O9 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five equivalent CoO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Co2+ atoms to form OCo4 tetrahedra that share corners with eight equivalent OLi4Co2 octahedra and corners with four equivalent OLi6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second O2- site, O2- is bonded to six Li1+ and one Co2+ atom to form distorted OLi6Co pentagonal bipyramids that share corners with two equivalent OLi4Co2 octahedra, a cornercorner with one OCo4 tetrahedra, edges with four equivalent OLi4Co2 octahedra, and edges with five equivalent OLi6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Co2+ atoms to form distorted OLi4Co2 octahedra that share corners with two equivalent OLi4Co2 octahedra, corners with two equivalent OLi6Co pentagonal bipyramids, corners with two equivalent OCo4 tetrahedra, edges with two equivalent OLi4Co2 octahedra, and edges with four equivalent OLi6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°.
DOI: 10.17188/1733586
title: Materials Data on Mg3Tl by Materials Project

description: Mg3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Tl atoms to form MgMg8Tl4 cuboctahedra that share corners with twelve equivalent MgMg8Tl4 cuboctahedra, edges with eight equivalent TlMg12 cuboctahedra, edges with sixteen equivalent MgMg8Tl4 cuboctahedra, faces with four equivalent TlMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Tl4 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Tl bond lengths are 3.20 Å. Tl is bonded to twelve equivalent Mg atoms to form TlMg12 cuboctahedra that share corners with twelve equivalent TlMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Tl4 cuboctahedra, faces with six equivalent TlMg12 cuboctahedra, and faces with twelve equivalent MgMg8Tl4 cuboctahedra.
DOI: 10.17188/1733587
title: Materials Data on MnZn(Br2O3)2 by Materials Project

description: Mn(O3Br)2ZnBr2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Mn(O3Br)2 ribbons oriented in the (1, 0, 0) direction and four zinc dibromide molecules. In each Mn(O3Br)2 ribbon, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.70 Å) and four longer (2.12 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.68 Å) and four longer (2.12 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Br2+ atom. The O–Br bond length is 1.72 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Br2+ atom. The O–Br bond length is 1.72 Å. Br2+ is bonded in a water-like geometry to two O2- atoms.
DOI: 10.17188/1733588
title: Materials Data on Mn(AgO2)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: 10.17188/1733589
title: Materials Data on NbZn2N3 by Materials Project

description: NbZn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.02 Å) Nb–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent NbN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.14 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Nb5+ and two equivalent Zn2+ atoms to form corner-sharing NNb2Zn2 tetrahedra. In the second N3- site, N3- is bonded to one Nb5+ and three equivalent Zn2+ atoms to form corner-sharing NNbZn3 tetrahedra.
DOI: 10.17188/1733590
title: Materials Data on KCaAs(H4O3)4 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: 10.17188/1733592
title: Materials Data on B40H51F3 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: 10.17188/1733593
title: Materials Data on LiVF4 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: 10.17188/1733594
title: Materials Data on HfTiRu2 by Materials Project

description: HfTiRu2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Hf–Ru bond lengths are 2.78 Å. Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.71 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ti atoms.
DOI: 10.17188/1733595
title: Materials Data on Ti(InN)4 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: 10.17188/1733597
title: Materials Data on LiYPb2 by Materials Project

description: LiYPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiYPb2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pb atoms. Both Li–Pb bond lengths are 2.82 Å. Y is bonded in a linear geometry to two equivalent Pb atoms. Both Y–Pb bond lengths are 3.00 Å. Pb is bonded in a linear geometry to one Li and one Y atom.
DOI: 10.17188/1733598
title: Materials Data on Zn3(PO6)2 by Materials Project

description: Zn3(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to four O atoms. There are two shorter (1.85 Å) and two longer (2.60 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.10 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom.
DOI: 10.17188/1733599
title: Materials Data on Na6Mn2P(CO4)4 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: 10.17188/1733600
title: Materials Data on MoO3 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: 10.17188/1733601
title: Materials Data on Ca2Ti3O8 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: 10.17188/1733602
title: Materials Data on Na3U6FeF30 by Materials Project

description: Na3U6FeF30 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are three shorter (2.27 Å) and three longer (2.35 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent FeF6 octahedra. There are a spread of Na–F bond distances ranging from 2.63–2.71 Å. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.46 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.23–2.45 Å. In the third U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.46 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Fe–F bond lengths. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two U4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two U4+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two U4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two U4+ atoms.
DOI: 10.17188/1733603
title: Materials Data on Be2CoH6(NF4)2 by Materials Project

description: Be2CoH6(NF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Be2CoH6(NF4)2 sheet oriented in the (1, 0, 0) direction. Be2+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Be–N bond length is 1.85 Å. There are a spread of Be–F bond distances ranging from 1.49–1.59 Å. Co4+ is bonded in a 8-coordinate geometry to four H1+ and four F1- atoms. There is two shorter (1.86 Å) and two longer (2.00 Å) Co–H bond length. There are two shorter (2.00 Å) and two longer (2.08 Å) Co–F bond lengths. N3- is bonded in a distorted trigonal planar geometry to one Be2+, one H1+, and one F1- atom. The N–H bond length is 1.04 Å. The N–F bond length is 1.37 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to one Co4+ and one H1+ atom. The H–H bond length is 0.77 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Co4+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N3- atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Co4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Co4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.
DOI: 10.17188/1733604
title: Materials Data on TeMoSe by Materials Project

description: MoTeSe is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MoTeSe sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent Se2- atoms. All Mo–Te bond lengths are 2.72 Å. All Mo–Se bond lengths are 2.56 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1733607
title: Materials Data on Mg5NiN4 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: 10.17188/1733608
title: Materials Data on ThGeI6 by Materials Project

description: ThGeI6 is Upper Bainite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Th4+ is bonded to six equivalent I1- atoms to form ThI6 octahedra that share corners with six equivalent GeI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Th–I bond lengths are 3.09 Å. Ge2+ is bonded to six equivalent I1- atoms to form GeI6 octahedra that share corners with six equivalent ThI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ge–I bond lengths are 3.05 Å. I1- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one Ge2+ atom.
DOI: 10.17188/1733609
title: Materials Data on Hf3Ni3Sb4 by Materials Project

description: Hf3Ni3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Sb atoms. All Hf–Ni bond lengths are 2.78 Å. All Hf–Sb bond lengths are 3.14 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.54 Å. Sb is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ni atoms.