cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745273
title: Materials Data on Li4Cu3WO8 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: 10.17188/1745274
title: Materials Data on Mn2O3F 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: 10.17188/1745275
title: Materials Data on LiSm(PO3)4 by Materials Project

description: LiSm(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1745276
title: Materials Data on CeMg by Materials Project

description: CeMg crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven equivalent Ce atoms to form a mixture of distorted edge, corner, and face-sharing MgCe7Mg5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.40 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.56 Å. Ce is bonded in a 12-coordinate geometry to seven equivalent Mg and five equivalent Ce atoms. There are a spread of Ce–Ce bond distances ranging from 2.79–3.51 Å.
DOI: 10.17188/1745278
title: Materials Data on Ca4PtN4 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: 10.17188/1745279
title: Materials Data on Sr2YCr(CuO4)2 by Materials Project

description: CrSr2YCu2O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.66–3.04 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.40 Å) and two longer (2.41 Å) Y–O bond lengths. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cr–O bond distances ranging from 1.85–2.01 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CrO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.95 Å) and one longer (2.13 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cr6+, and one Cu+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cr6+ atoms.
DOI: 10.17188/1745280
title: Materials Data on K(AsRu)2 by Materials Project

description: K(RuAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All K–As bond lengths are 3.50 Å. Ru+2.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.43 Å. As3- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1745281
title: Materials Data on ThRe2SiC by Materials Project

description: ThRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to three equivalent Si and four equivalent C atoms. There are one shorter (3.11 Å) and two longer (3.17 Å) Th–Si bond lengths. All Th–C bond lengths are 2.77 Å. Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.51 Å) and two longer (2.54 Å) Re–Si bond lengths. The Re–C bond length is 1.97 Å. Si is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Re atoms. C is bonded to four equivalent Th and two equivalent Re atoms to form a mixture of corner and edge-sharing CTh4Re2 octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1745282
title: Materials Data on ErSbO4 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: 10.17188/1745283
title: Materials Data on Ho8(AlGe3)3 by Materials Project

description: Ho8(AlGe3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Ho–Al bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 2.99–3.04 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.02–3.60 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Ho–Al bond lengths are 3.20 Å. There are a spread of Ho–Ge bond distances ranging from 2.98–3.55 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Ho–Al bond lengths are 3.19 Å. There are a spread of Ho–Ge bond distances ranging from 3.00–3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Ho and four Ge atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Ge atoms. All Al–Ge bond lengths are 2.68 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.73 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Al, and one Ge atom. In the fifth Ge site, Ge is bonded to eight Ho and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing GeHo8Ge4 cuboctahedra.
DOI: 10.17188/1745284
title: Materials Data on Cs3Pb4Au by Materials Project

description: Cs3AuPb4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to one Au and eight Pb atoms. The Cs–Au bond length is 3.70 Å. There are a spread of Cs–Pb bond distances ranging from 3.97–4.38 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and eight Pb atoms. Both Cs–Au bond lengths are 3.89 Å. There are a spread of Cs–Pb bond distances ranging from 4.05–4.39 Å. Au is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. All Au–Pb bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. There are two shorter (3.12 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. The Pb–Pb bond length is 3.28 Å.
DOI: 10.17188/1745285
title: Materials Data on LiMg3(WO4)3 by Materials Project

description: LiMg3(WO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent WO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, and edges with four equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.13–2.29 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with four equivalent WO5 trigonal bipyramids, and faces with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with three equivalent WO4 tetrahedra, corners with three equivalent WO5 trigonal bipyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–64°. There is three shorter (1.81 Å) and one longer (1.84 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with five MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two equivalent WO5 trigonal bipyramids, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of W–O bond distances ranging from 1.84–2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.67+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one W+5.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one W+5.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one W+5.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one W+5.67+ atom.
DOI: 10.17188/1745286
title: Materials Data on Sm2Ga2(Fe5C)3 by Materials Project

description: Sm2Ga2(Fe5C)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to three equivalent Fe, one Ga, and three equivalent C atoms. All Sm–Fe bond lengths are 3.41 Å. The Sm–Ga bond length is 3.10 Å. All Sm–C bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with four equivalent FeSm2Ga2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with four equivalent FeSm2Ga2Fe8 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.47 Å) and four longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, two equivalent Ga, and one C atom. Both Fe–Ga bond lengths are 2.81 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, one Ga, and one C atom. The Fe–Ga bond length is 2.66 Å. The Fe–C bond length is 1.93 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent FeSm2Ga2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, and faces with four equivalent FeSm2Ga2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.
DOI: 10.17188/1745287
title: Materials Data on Ce2Mn17C2 by Materials Project

description: Ce2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a distorted bent 120 degrees geometry to nine Mn and two equivalent C atoms. There are a spread of Ce–Mn bond distances ranging from 2.91–3.38 Å. Both Ce–C bond lengths are 2.53 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Ce and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.37–2.67 Å. In the second Mn site, Mn is bonded to two equivalent Ce and ten Mn atoms to form distorted MnCe2Mn10 cuboctahedra that share corners with eight MnCe2Mn10 cuboctahedra, corners with four equivalent CCe2Mn4 octahedra, edges with three MnCe2Mn10 cuboctahedra, edges with two equivalent CCe2Mn4 octahedra, and faces with nine MnCe2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Mn–Mn bond distances ranging from 2.37–2.66 Å. In the third Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are two shorter (2.41 Å) and one longer (2.60 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are two shorter (2.43 Å) and one longer (2.62 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.88 Å. In the fifth Mn site, Mn is bonded to three equivalent Ce and nine Mn atoms to form distorted MnCe3Mn9 cuboctahedra that share corners with eleven MnCe2Mn10 cuboctahedra, corners with four equivalent CCe2Mn4 octahedra, edges with four MnCe3Mn9 cuboctahedra, faces with eight MnCe2Mn10 cuboctahedra, and faces with two equivalent CCe2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. Both Mn–Mn bond lengths are 2.46 Å. In the sixth Mn site, Mn is bonded to two equivalent Ce and ten Mn atoms to form distorted MnCe2Mn10 cuboctahedra that share corners with fourteen MnCe2Mn10 cuboctahedra, edges with two equivalent MnCe3Mn9 cuboctahedra, faces with ten MnCe2Mn10 cuboctahedra, and faces with four equivalent CCe2Mn4 octahedra. In the seventh Mn site, Mn is bonded to two equivalent Ce and ten Mn atoms to form distorted MnCe2Mn10 cuboctahedra that share corners with eight MnCe2Mn10 cuboctahedra, corners with two equivalent CCe2Mn4 octahedra, edges with four MnCe3Mn9 cuboctahedra, faces with eight MnCe2Mn10 cuboctahedra, and faces with two equivalent CCe2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. C is bonded to two equivalent Ce and four Mn atoms to form CCe2Mn4 octahedra that share corners with ten MnCe2Mn10 cuboctahedra, corners with two equivalent CCe2Mn4 octahedra, edges with two equivalent MnCe2Mn10 cuboctahedra, and faces with six MnCe2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.
DOI: 10.17188/1745288
title: Materials Data on CuH9C3N(ClO)2 by Materials Project

description: CuC3NH9(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuC3NH9(OCl)2 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing CuCl3O2 square pyramids. There are one shorter (1.99 Å) and one longer (2.04 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.24–2.86 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. N3- is bonded in a trigonal planar geometry to three C+0.67- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.67- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1745289
title: Materials Data on K6Na14Tl18Hg by Materials Project

description: K6Na14HgTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.08 Å. There are a spread of K–Na bond distances ranging from 3.87–4.13 Å. There are four shorter (3.76 Å) and two longer (3.82 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.36 Å) and three longer (3.37 Å) Na–Tl bond lengths. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent HgTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.28 Å) and two longer (3.56 Å) Na–Tl bond lengths. Hg is bonded to twelve equivalent Tl atoms to form HgTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Hg–Tl bond lengths are 3.24 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Hg, and five equivalent Tl atoms. There are one shorter (3.38 Å) and four longer (3.42 Å) Tl–Tl bond lengths.
DOI: 10.17188/1745290
title: Materials Data on V2Cu3NiO6 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: 10.17188/1745291
title: Materials Data on CuH10C2(NCl2)2 by Materials Project

description: CuC2H10(NCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H10(NCl2)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six Cl1- atoms to form distorted corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cu–Cl bond distances ranging from 2.30–3.00 Å. C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C1- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.