cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687690
title: Materials Data on RbSbCl6 by Materials Project

description: RbSbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, corners with two equivalent SbCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent SbCl6 octahedra, and faces with two equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Rb–Cl bond distances ranging from 3.70–3.85 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom.
DOI: 10.17188/1687691
title: Materials Data on LiVP2O7 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: 10.17188/1687693
title: Materials Data on SrCu9Sn4 by Materials Project

description: SrCu9Sn4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.64 Å) and eight longer (3.66 Å) Sr–Cu bond lengths. All Sr–Sn bond lengths are 3.55 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Sr, six Cu, and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing CuSr2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.78 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.59–2.97 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of face and corner-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.76 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Sr and nine Cu atoms.
DOI: 10.17188/1687694
title: Materials Data on RbAl(SeO4)2 by Materials Project

description: RbAl(SeO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form distorted RbO6 cuboctahedra that share corners with six equivalent SeO4 tetrahedra and edges with six equivalent RbO6 cuboctahedra. All Rb–O bond lengths are 3.12 Å. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with six equivalent SeO4 tetrahedra. All Al–O bond lengths are 1.93 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent RbO6 cuboctahedra and corners with three equivalent AlO6 pentagonal pyramids. There is one shorter (1.65 Å) and three longer (1.67 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom.
DOI: 10.17188/1687695
title: Materials Data on LiVGaO4 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: 10.17188/1687696
title: Materials Data on Li3NbV3O8 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: 10.17188/1687697
title: Materials Data on Ba2AlTlSn2O7 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: 10.17188/1687698
title: Materials Data on Zn2InGaO5 by Materials Project

description: InGaO3(ZnO)2 is Aluminum carbonitride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent GaO5 trigonal bipyramids. There is three shorter (1.93 Å) and two longer (2.00 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1687699
title: Materials Data on KRhF6 by Materials Project

description: KRhF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K is bonded to twelve equivalent F atoms to form KF12 cuboctahedra that share corners with six equivalent RhF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are six shorter (2.87 Å) and six longer (2.97 Å) K–F bond lengths. Rh is bonded to six equivalent F atoms to form RhF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All Rh–F bond lengths are 1.91 Å. F is bonded in a distorted single-bond geometry to two equivalent K and one Rh atom.
DOI: 10.17188/1687700
title: Materials Data on Ni3OF5 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: 10.17188/1687702
title: Materials Data on HgP5H27C11(OF)6 by Materials Project

description: (P(CH3)3)3HgC2P2(OF)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six trimethylphosphine molecules and two HgC2P2(OF)6 clusters. In each HgC2P2(OF)6 cluster, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.76 Å) and one longer (2.97 Å) Hg–O bond lengths. There are two inequivalent C+3.27- sites. In the first C+3.27- site, C+3.27- is bonded in a distorted tetrahedral geometry to one P5+ and three F1- atoms. The C–P bond length is 1.90 Å. There is two shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the second C+3.27- site, C+3.27- is bonded in a distorted tetrahedral geometry to one P5+ and three F1- atoms. The C–P bond length is 1.90 Å. There is one shorter (1.37 Å) and two longer (1.38 Å) C–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one C+3.27- and three O2- atoms. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one C+3.27- and three O2- atoms. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+3.27- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+3.27- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+3.27- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+3.27- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+3.27- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+3.27- atom.
DOI: 10.17188/1687703
title: Materials Data on Li3Fe(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: 10.17188/1687704
title: Materials Data on Mg9Si5 by Materials Project

description: Mg9Si5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–2.80 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.80 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.99 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.76 Å) Mg–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1687705
title: Materials Data on Tm4Mo4O11 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: 10.17188/1687706
title: Materials Data on Ca3CdO4 by Materials Project

description: Ca3CdO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–O bond distances ranging from 2.37–2.43 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent CaO6 octahedra, and edges with twelve CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.38 Å) and four longer (2.41 Å) Ca–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.41 Å) and two longer (2.42 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ca2+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCa5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Cd2+ atoms to form OCa2Cd4 octahedra that share corners with six OCa2Cd4 octahedra and edges with twelve OCa5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Ca2+ atoms to form OCa6 octahedra that share corners with six OCa2Cd4 octahedra and edges with twelve OCa5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687708
title: Materials Data on RbLiZnS2 by Materials Project

description: RbLiZnS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Rb–S bond lengths are 3.54 Å. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent ZnS4 tetrahedra. All Li–S bond lengths are 2.42 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Zn–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Rb1+, two equivalent Li1+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1687709
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1687710
title: Materials Data on LiNiP2O7 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: 10.17188/1687711
title: Materials Data on AlCr4CuS8 by Materials Project

description: Cr4CuAlS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.46 Å) Cr–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.31 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Al–S bond lengths are 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing SAlCr3 trigonal pyramids.
DOI: 10.17188/1687712
title: Materials Data on Mn2RuN3 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: 10.17188/1687713
title: Materials Data on Dy5(In2Pt)2 by Materials Project

description: Dy5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Dy–Pt bond lengths are 2.82 Å. There are a spread of Dy–In bond distances ranging from 3.23–3.44 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Pt and six In atoms. There are two shorter (2.96 Å) and two longer (2.97 Å) Dy–Pt bond lengths. There are four shorter (3.36 Å) and two longer (3.44 Å) Dy–In bond lengths. In the third Dy site, Dy is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.24 Å) and four longer (3.33 Å) Dy–In bond lengths. Pt is bonded in a 9-coordinate geometry to six Dy and three In atoms. There are a spread of Pt–In bond distances ranging from 2.95–3.40 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to eight Dy, two equivalent Pt, and one In atom. The In–In bond length is 3.35 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Dy, one Pt, and one In atom.
DOI: 10.17188/1687714
title: Materials Data on Cs2KScF6 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: 10.17188/1687715
title: Materials Data on CsMg6CO8 by Materials Project

description: CsMg6CO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with four equivalent CsO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.29 Å) and two longer (2.59 Å) Cs–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CsO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.29 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.29 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.01–2.41 Å. C3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cs1+, four equivalent Mg2+, and one C3+ atom to form OCsMg4C octahedra that share corners with six equivalent OCsMg4C octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with eight OCsMg4C octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to two equivalent Cs1+ and four Mg2+ atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with twelve OCsMg4C octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Cs1+ and four Mg2+ atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with twelve OCsMg4C octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.41 Å.
DOI: 10.17188/1687716
title: Materials Data on Pr2ZnIn by Materials Project

description: Pr2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Pr–Zn bond lengths are 3.49 Å. All Pr–In bond lengths are 3.49 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. In is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1687717
title: Materials Data on Na2(WO3)17 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: 10.17188/1687718
title: Materials Data on Zr3Al3Ni3H2 by Materials Project

description: Zr3Ni3Al3H2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent H atoms. The Zr–Ni bond length is 2.74 Å. Both Zr–H bond lengths are 2.05 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. In the second Ni site, Ni is bonded in a distorted linear geometry to three equivalent Al and two equivalent H atoms. All Ni–Al bond lengths are 2.59 Å. Both Ni–H bond lengths are 1.86 Å. Al is bonded in a 4-coordinate geometry to four Ni atoms. H is bonded to three equivalent Zr and two equivalent Ni atoms to form corner-sharing HZr3Ni2 trigonal bipyramids.