cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679177
title: Materials Data on ZnNi4O5 by Materials Project

description: Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.10 Å) and five longer (2.13 Å) Ni–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent NiO6 octahedra, and edges with twelve equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.15 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to five equivalent Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Ni bond lengths. In the third O2- site, O2- is bonded to four equivalent Ni2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1679178
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent ZnS6 octahedra. All Zn–S bond lengths are 2.51 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.21 Å) and three longer (2.38 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga trigonal pyramids.
DOI: 10.17188/1679179
title: Materials Data on Sm2Ge6Au by Materials Project

description: Sm2AuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.05–3.16 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Au and ten Ge atoms. All Sm–Au bond lengths are 3.23 Å. There are a spread of Sm–Ge bond distances ranging from 3.18–3.54 Å. Au is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.49–2.60 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Sm and five Ge atoms. All Ge–Ge bond lengths are 2.95 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Sm and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Sm, one Au, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms.
DOI: 10.17188/1679180
title: Materials Data on GeAu3 by Materials Project

description: Au3Ge is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Au1- and four equivalent Ge3+ atoms to form a mixture of distorted edge, corner, and face-sharing AuGe4Au4 tetrahedra. All Au–Au bond lengths are 2.88 Å. All Au–Ge bond lengths are 2.88 Å. In the second Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to eight equivalent Au1- atoms. Ge3+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms.
DOI: 10.17188/1679181
title: Materials Data on Cu2AgH(SeO5)2 by Materials Project

description: AgCu2H(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.59 Å) and two longer (2.82 Å) Ag–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.36 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag3+, one Cu2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, two equivalent Cu2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one Se6+ atom.
DOI: 10.17188/1679182
title: Materials Data on LiMnSbO4 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: 10.17188/1679184
title: Materials Data on LiMo(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: 10.17188/1679185
title: Materials Data on Nd6Co2Sn by Materials Project

description: Nd6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.82 Å) and one longer (3.43 Å) Nd–Co bond lengths. There are one shorter (3.17 Å) and one longer (3.48 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.98 Å) and one longer (3.23 Å) Nd–Co bond lengths. There are one shorter (3.33 Å) and one longer (3.79 Å) Nd–Sn bond lengths. In the third Nd site, Nd is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.85 Å) and two longer (2.97 Å) Nd–Co bond lengths. The Nd–Sn bond length is 3.52 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Nd atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Nd and one Co atom. The Co–Co bond length is 2.26 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Nd atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Nd atoms.
DOI: 10.17188/1679186
title: Materials Data on NCl2O11 by Materials Project

description: (NO2)2O2(ClO4)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four water molecules; and eight ClO4 clusters. In each ClO4 cluster, there are four 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 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.52 Å. In the fourth 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.
DOI: 10.17188/1679187
title: Materials Data on Sr3CoSb2O9 by Materials Project

description: Sr3CoSb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.99 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.97 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (1.96 Å) and two longer (2.08 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Sb–O bond distances ranging from 1.95–2.07 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Co2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Co2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Co2+, and one Sb5+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4CoSb octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1679188
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.96–2.12 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.94–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn2+, and one Co+3.33+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1679190
title: Materials Data on LuFeO3 by Materials Project

description: LuFeO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.33 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.46 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OLu3Fe tetrahedra, corners with two equivalent OLuFe3 trigonal pyramids, edges with three equivalent OLu3Fe tetrahedra, and edges with two equivalent OLuFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Fe3+ atom to form distorted OLu3Fe tetrahedra that share corners with ten OLu3Fe tetrahedra, corners with four equivalent OLuFe3 trigonal pyramids, edges with three equivalent OLu3Fe tetrahedra, and an edgeedge with one OLuFe3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form OLuFe3 trigonal pyramids that share corners with six equivalent OLu3Fe tetrahedra, corners with six equivalent OLuFe3 trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form distorted OLuFe3 trigonal pyramids that share corners with six equivalent OLu3Fe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLu3Fe tetrahedra.
DOI: 10.17188/1679191
title: Materials Data on Tb(GaCo)6 by Materials Project

description: Tb(CoGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to twelve Co and eight Ga atoms. There are four shorter (3.20 Å) and eight longer (3.24 Å) Tb–Co bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.81–3.01 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Tb, four Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoTb2Ga6Co4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.53 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.48–2.61 Å. In the second Co site, Co is bonded to two equivalent Tb, four equivalent Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoTb2Ga6Co4 cuboctahedra. There are a spread of Co–Ga bond distances ranging from 2.54–2.66 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb, six Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.86 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Tb, six Co, and one Ga atom. The Ga–Ga bond length is 2.63 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, six Co, and three Ga atoms. The Ga–Ga bond length is 2.67 Å.
DOI: 10.17188/1679192
title: Materials Data on VGe2 by Materials Project

description: VGe2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. V is bonded in a distorted q6 geometry to ten equivalent Ge atoms. There are a spread of V–Ge bond distances ranging from 2.62–2.79 Å. Ge is bonded in a 10-coordinate geometry to five equivalent V and five equivalent Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.61–2.79 Å.
DOI: 10.17188/1679193
title: Materials Data on Ba2B6PbO12 by Materials Project

description: PbBa2(B3O6)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.08 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. Pb2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1679194
title: Materials Data on BaYbAl3SiN4O3 by Materials Project

description: BaYbAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- and six equivalent O2- atoms to form BaN6O6 cuboctahedra that share corners with twelve equivalent BaN6O6 cuboctahedra, edges with three equivalent SiN4 tetrahedra, edges with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent YbN3O3 octahedra. All Ba–N bond lengths are 3.10 Å. There are three shorter (3.10 Å) and three longer (3.14 Å) Ba–O bond lengths. Yb3+ is bonded to three equivalent N3- and three equivalent O2- atoms to form YbN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra, corners with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent BaN6O6 cuboctahedra. All Yb–N bond lengths are 2.40 Å. All Yb–O bond lengths are 2.36 Å. Al3+ is bonded to two N3- and two equivalent O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with two equivalent SiN4 tetrahedra, corners with four equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.85 Å) and one longer (1.96 Å) Al–N bond length. Both Al–O bond lengths are 1.81 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with six equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.72 Å) and one longer (1.83 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb3+, and two equivalent Al3+ atoms.
DOI: 10.17188/1679195
title: Materials Data on V2O5 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: 10.17188/1679196
title: Materials Data on YbH3CN3 by Materials Project

description: YbCN3H3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent N3- atoms to form face-sharing YbN6 octahedra. All Yb–N bond lengths are 2.50 Å. C4+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All C–N bond lengths are 1.36 Å. N3- is bonded in a 4-coordinate geometry to two equivalent Yb2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. H1+ is bonded in a single-bond geometry to one N3- atom.