cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279380
title: Materials Data on HgS by Materials Project

description: HgS is Cinnabar structured and crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one HgS ribbon oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.39 Å. S2- is bonded in a distorted water-like geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1279381
title: Materials Data on H4CSN2 by Materials Project

description: CN2H4S is High Pressure Cadmuum Telluride-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is zero-dimensional and consists of two thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.69 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are two 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. S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1279382
title: Materials Data on RbCdH2I3O by Materials Project

description: RbCdH2OI3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two RbCdH2OI3 sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- and one I1- atom. There are one shorter (2.94 Å) and one longer (2.99 Å) Rb–O bond lengths. The Rb–I bond length is 3.83 Å. Cd2+ is bonded to four I1- atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.79–2.90 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cd2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cd2+ atom.
DOI: 10.17188/1279383
title: Materials Data on HCl by Materials Project

description: HCl crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four HCl ribbons oriented in the (1, 0, 0) direction. H1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both H–Cl bond lengths are 1.53 Å. Cl1- is bonded in a linear geometry to two equivalent H1+ atoms.
DOI: 10.17188/1279384
title: Materials Data on HBr by Materials Project

description: HBr crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four HBr ribbons oriented in the (1, 0, 0) direction. H1+ is bonded in a linear geometry to two equivalent Br1- atoms. Both H–Br bond lengths are 1.68 Å. Br1- is bonded in a linear geometry to two equivalent H1+ atoms.
DOI: 10.17188/1279385
title: Materials Data on Cd2H2SO6 by Materials Project

description: Cd2H2SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, and edges with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cd–O bond distances ranging from 2.23–2.46 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one H1+ atom.
DOI: 10.17188/1279453
title: Materials Data on BH3 by Materials Project

description: BH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two borane molecules. B3- is bonded to four H1+ atoms to form edge-sharing BH4 tetrahedra. There are a spread of B–H bond distances ranging from 1.19–1.32 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two equivalent B3- atoms.
DOI: 10.17188/1279454
title: Materials Data on Fe3H6C6(N3Cl4)2 by Materials Project

description: (FeCl4)2Fe(NCH)6 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two tetrachloroiron molecules and one Fe(NCH)6 cluster. In the Fe(NCH)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 1.90 Å. C+1.83+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a linear geometry to one Fe3+ and one C+1.83+ atom. H1+ is bonded in a single-bond geometry to one C+1.83+ atom.
DOI: 10.17188/1279455
title: Materials Data on LiCa3RuO6 by Materials Project

description: Ca3LiRuO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share faces with two equivalent RuO6 octahedra. All Li–O bond lengths are 2.24 Å. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share faces with two equivalent LiO6 pentagonal pyramids. All Ru–O bond lengths are 1.98 Å. O2- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ca2+, and one Ru5+ atom.
DOI: 10.17188/1279456
title: Materials Data on GaHO2 by Materials Project

description: GaOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ga–O bond distances ranging from 1.95–2.09 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ga3+ and one H1+ atom to form distorted corner-sharing OGa3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ga3+ and one H1+ atom.
DOI: 10.17188/1279457
title: Materials Data on NaHSO4 by Materials Project

description: NaHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.
DOI: 10.17188/1279458
title: Materials Data on V2Zn2O7 by Materials Project

description: Zn2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.35 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V5+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.
DOI: 10.17188/1279459
title: Materials Data on NaN3 by Materials Project

description: NaN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Na–N bond distances ranging from 2.20–2.92 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N trigonal pyramids. In the third N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N trigonal pyramids.
DOI: 10.17188/1279460
title: Materials Data on NaCaSiHO4 by Materials Project

description: NaCaHSiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1279461
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two ammonium molecules and two nitric acid molecules.
DOI: 10.17188/1279462
title: Materials Data on VO2 by Materials Project

description: VO2 is trigonal omega-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.
DOI: 10.17188/1279463
title: Materials Data on KHCO3 by Materials Project

description: KHCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.36 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one H1+ atom.
DOI: 10.17188/1279464
title: Materials Data on NaHCN2 by Materials Project

description: NaCN2H crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.51 Å) and two longer (2.71 Å) Na–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1279465
title: Materials Data on CsAl(H2N)4 by Materials Project

description: CsAl(NH2)4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four equivalent N3- and eight H1+ atoms. All Cs–N bond lengths are 3.35 Å. There are four shorter (3.21 Å) and four longer (3.33 Å) Cs–H bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Al–N bond lengths are 1.87 Å. N3- is bonded in a 3-coordinate geometry to one Cs1+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.
DOI: 10.17188/1279466
title: Materials Data on K3B12H12Br by Materials Project

description: K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight hydrogen molecules and one K3B12H4Br framework. In the K3B12H4Br framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four B1- atoms. There are two shorter (3.06 Å) and two longer (3.07 Å) K–B bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six B1- and two H+0.83+ atoms. There are two shorter (2.95 Å) and four longer (3.22 Å) K–B bond lengths. Both K–H bond lengths are 3.03 Å. In the third K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four B1- atoms. There are two shorter (3.06 Å) and two longer (3.07 Å) K–B bond lengths. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to one K1+, one B1-, and one H+0.83+ atom. The B–B bond length is 1.59 Å. The B–H bond length is 1.47 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to two K1+ and one H+0.83+ atom. The B–H bond length is 1.38 Å. In the third B1- site, B1- is bonded in a distorted single-bond geometry to one K1+ and one H+0.83+ atom. The B–H bond length is 1.61 Å. In the fourth B1- site, B1- is bonded in a distorted L-shaped geometry to one B1-, one H+0.83+, and one Br1- atom. The B–H bond length is 1.60 Å. The B–Br bond length is 2.27 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a 4-coordinate geometry to four B1- atoms. The H–B bond length is 1.60 Å. In the second H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one K1+ and two equivalent B1- atoms. In the third H+0.83+ site, H+0.83+ is bonded in a 4-coordinate geometry to four B1- atoms. There is one shorter (1.47 Å) and two longer (1.61 Å) H–B bond length. In the fourth H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one K1+ and two equivalent B1- atoms. Both H–B bond lengths are 1.38 Å. Br1- is bonded in a linear geometry to two equivalent B1- atoms.
DOI: 10.17188/1279467
title: Materials Data on HgH12(ClO7)2 by Materials Project

description: Hg(H2O)6(ClO4)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ClO4 clusters and one Hg(H2O)6 cluster. In each ClO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the Hg(H2O)6 cluster, Hg is bonded in an octahedral geometry to six equivalent O atoms. All Hg–O bond lengths are 2.40 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to one Hg and two equivalent H atoms.
DOI: 10.17188/1279468
title: Materials Data on Ba3TbRu2O9 by Materials Project

description: Ba3TbRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TbO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.91–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent TbO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.98 Å) and six longer (2.99 Å) Ba–O bond lengths. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Tb–O bond lengths are 2.24 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.05 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms.
DOI: 10.17188/1279469
title: Materials Data on Nd2Tl(MoO4)4 (SG:15) 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: 10.17188/1279470
title: Materials Data on NaHS by Materials Project

description: NaHS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to three equivalent H1+ and six equivalent S2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) Na–H bond lengths. There are a spread of Na–S bond distances ranging from 2.89–3.14 Å. H1+ is bonded in a single-bond geometry to three equivalent Na1+ and one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in a distorted single-bond geometry to six equivalent Na1+ and one H1+ atom.
DOI: 10.17188/1279471
title: Materials Data on H2 by Materials Project

description: H2 is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four hydrogen molecules. H is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1279472
title: Materials Data on CoH4SeO5 (SG:14) 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: 10.17188/1279473
title: Materials Data on KHS by Materials Project

description: SKH1 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to three equivalent H1+ and six equivalent S2- atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) K–H bond lengths. There are a spread of K–S bond distances ranging from 3.28–3.40 Å. H1+ is bonded in a single-bond geometry to three equivalent K1+ and one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in a distorted single-bond geometry to six equivalent K1+ and one H1+ atom.
DOI: 10.17188/1279474
title: Materials Data on NiO2 by Materials Project

description: NiO2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NiO2 ribbons oriented in the (1, 0, 0) direction. Ni4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.86 Å. O2- is bonded in a distorted water-like geometry to two equivalent Ni4+ atoms.
DOI: 10.17188/1279475
title: Materials Data on CuH12(IN)4 by Materials Project

description: CuH12(NI)4 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CuH12(NI)4 clusters. Cu2+ is bonded in a square co-planar geometry to four equivalent N+2.50- and two equivalent I1- atoms. All Cu–N bond lengths are 2.04 Å. Both Cu–I bond lengths are 3.27 Å. N+2.50- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one I1- atom. The I–I bond length is 3.34 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cu2+ and one I1- atom.