cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654566
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CrN2 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a distorted single-bond geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.14–2.53 Å. In the second Cr6+ site, Cr6+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.31–2.20 Å. In the third Cr6+ site, Cr6+ is bonded in a distorted single-bond geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.13–2.24 Å. In the fourth Cr6+ site, Cr6+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.13–2.44 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second N3- site, N3- is bonded in a distorted water-like geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the sixth N3- site, N3- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the eighth N3- site, N3- is bonded in a distorted T-shaped geometry to three Cr6+ atoms.
DOI: 10.17188/1654568
title: Materials Data on Hf3Ni(OF)6 by Materials Project

description: Hf3Ni(OF)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent O and four F atoms to form corner-sharing HfO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–67°. Both Hf–O bond lengths are 2.17 Å. There are two shorter (1.92 Å) and two longer (2.11 Å) Hf–F bond lengths. In the second Hf site, Hf is bonded to four O and two equivalent F atoms to form corner-sharing HfO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are two shorter (1.94 Å) and two longer (2.26 Å) Hf–O bond lengths. Both Hf–F bond lengths are 2.15 Å. In the third Hf site, Hf is bonded to two equivalent O and four F atoms to form corner-sharing HfO2F4 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. Both Hf–O bond lengths are 2.09 Å. There are two shorter (2.04 Å) and two longer (2.10 Å) Hf–F bond lengths. Ni is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.83 Å) and two longer (2.17 Å) Ni–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Hf and one Ni atom. In the second O site, O is bonded in a 3-coordinate geometry to one Hf, one Ni, and one O atom. The O–O bond length is 1.51 Å. In the third O site, O is bonded in a 2-coordinate geometry to two Hf and one O atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hf atom. In the second F site, F is bonded in a bent 120 degrees geometry to two Hf atoms. In the third F site, F is bonded in a bent 120 degrees geometry to two Hf atoms.
DOI: 10.17188/1654571
title: Materials Data on Tm4Co by Materials Project

description: Tm4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Tm4Co clusters. Tm is bonded in a single-bond geometry to one Co atom. The Tm–Co bond length is 2.46 Å. Co is bonded in a tetrahedral geometry to four equivalent Tm atoms.
DOI: 10.17188/1654572
title: Materials Data on Cr3O8 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: 10.17188/1654573
title: Materials Data on NpTi by Materials Project

description: TiNp is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Np is bonded to six equivalent Np and six equivalent Ti atoms to form NpNp6Ti6 cuboctahedra that share corners with eighteen equivalent NpNp6Ti6 cuboctahedra, edges with six equivalent NpNp6Ti6 cuboctahedra, edges with twelve equivalent TiNp6Ti6 cuboctahedra, faces with eight equivalent NpNp6Ti6 cuboctahedra, and faces with twelve equivalent TiNp6Ti6 cuboctahedra. All Np–Np bond lengths are 2.89 Å. All Np–Ti bond lengths are 3.07 Å. Ti is bonded to six equivalent Np and six equivalent Ti atoms to form TiNp6Ti6 cuboctahedra that share corners with eighteen equivalent TiNp6Ti6 cuboctahedra, edges with six equivalent TiNp6Ti6 cuboctahedra, edges with twelve equivalent NpNp6Ti6 cuboctahedra, faces with eight equivalent TiNp6Ti6 cuboctahedra, and faces with twelve equivalent NpNp6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.89 Å.
DOI: 10.17188/1654574
title: Materials Data on BaCa2N2 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: 10.17188/1654575
title: Materials Data on Ta3C by Materials Project

description: Ta3C is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a distorted see-saw-like geometry to four equivalent C atoms. There are two shorter (2.72 Å) and two longer (2.83 Å) Ta–C bond lengths. C is bonded to twelve equivalent Ta atoms to form a mixture of face and corner-sharing CTa12 cuboctahedra.
DOI: 10.17188/1654576
title: Materials Data on HgAsC4Se3N by Materials Project

description: HgC4AsNSe3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgC4AsNSe3 ribbons oriented in the (1, 0, 0) direction. Hg2+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.62–3.15 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.53 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.49 Å. In the third C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.53 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one Se2- atom. The C–Se bond length is 1.85 Å. As3- is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.76 Å. N3- is bonded in a 3-coordinate geometry to three C+2.50+ and one Se2- atom. The N–Se bond length is 3.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one As3- atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Hg2+, one C+2.50+, one As3-, and one N3- atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Hg2+ and one As3- atom.
DOI: 10.17188/1654577
title: Materials Data on LiVCrO4 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: 10.17188/1654578
title: Materials Data on Ba3Tm by Materials Project

description: Ba3Tm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Tm atoms to form distorted BaBa8Tm4 cuboctahedra that share corners with four equivalent TmBa12 cuboctahedra, corners with fourteen equivalent BaBa8Tm4 cuboctahedra, edges with six equivalent TmBa12 cuboctahedra, edges with twelve equivalent BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Tm4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.05–4.29 Å. There are two shorter (4.10 Å) and two longer (4.17 Å) Ba–Tm bond lengths. Tm is bonded to twelve equivalent Ba atoms to form TmBa12 cuboctahedra that share corners with six equivalent TmBa12 cuboctahedra, corners with twelve equivalent BaBa8Tm4 cuboctahedra, edges with eighteen equivalent BaBa8Tm4 cuboctahedra, faces with eight equivalent TmBa12 cuboctahedra, and faces with twelve equivalent BaBa8Tm4 cuboctahedra.
DOI: 10.17188/1654579
title: Materials Data on Rb2UTe3 by Materials Project

description: Rb2UTe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Te2- atoms to form RbTe6 octahedra that share corners with six RbTe6 octahedra, edges with six RbTe6 octahedra, and edges with six equivalent UTe6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are two shorter (3.56 Å) and four longer (3.58 Å) Rb–Te bond lengths. In the second Rb1+ site, Rb1+ is bonded to six Te2- atoms to form distorted RbTe6 octahedra that share corners with two equivalent RbTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Rb–Te bond distances ranging from 3.57–3.93 Å. In the third Rb1+ site, Rb1+ is bonded to six Te2- atoms to form distorted RbTe6 octahedra that share corners with two equivalent RbTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (3.52 Å) and four longer (3.90 Å) Rb–Te bond lengths. U4+ is bonded to six Te2- atoms to form UTe6 octahedra that share corners with six RbTe6 octahedra, edges with three equivalent UTe6 octahedra, and edges with nine RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (3.11 Å) and four longer (3.12 Å) U–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Rb1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing TeRb4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second Te2- site, Te2- is bonded to four Rb1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing TeRb4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.
DOI: 10.17188/1654580
title: Materials Data on Sr3LaCuRuO8 by Materials Project

description: Sr3LaRuCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.82 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ru–O bond distances ranging from 1.95–2.09 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cu–O bond distances ranging from 2.01–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge, corner, and face-sharing OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Cu2+ atom to form distorted OSr3La2Cu octahedra that share corners with seventeen OSr3La2Cu octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ru5+ atom to form distorted OSr3La2Ru octahedra that share corners with seventeen OSr3La2Ru octahedra, edges with eight OSr3La2Cu octahedra, and faces with four equivalent OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr3La2Ru octahedra, edges with eight OSr3La2Cu octahedra, and faces with four equivalent OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to four Sr2+, one La3+, and one Cu2+ atom to form distorted OSr4LaCu octahedra that share corners with seventeen OSr3La2Cu octahedra, edges with eight OSr3La2Cu octahedra, and faces with four equivalent OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1654581
title: Materials Data on V2O3F 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: 10.17188/1654582
title: Materials Data on Tm3Ge13Ru4 by Materials Project

description: Tm3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Tm–Ru bond lengths are 3.19 Å. There are eight shorter (3.15 Å) and four longer (3.21 Å) Tm–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Tm, two equivalent Ru, and two Ge atoms. There are one shorter (2.67 Å) and one longer (3.07 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1654583
title: Materials Data on HgAsO4 by Materials Project

description: HgAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgAsO4 ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Hg–O bond distances ranging from 2.07–2.55 Å. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Hg and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hg and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1654585
title: Materials Data on NaV5O8 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: 10.17188/1654586
title: Materials Data on Sr3ZnCoO6 by Materials Project

description: Sr3CoZnO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.71 Å. Co4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Co–O bond lengths are 1.94 Å. Zn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.20 Å. O2- is bonded to four equivalent Sr2+, one Co4+, and one Zn2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4ZnCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1654587
title: Materials Data on La3Mg by Materials Project

description: MgLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with four equivalent MgLa12 cuboctahedra, corners with eight equivalent LaLa8Mg4 cuboctahedra, edges with eight equivalent MgLa12 cuboctahedra, edges with sixteen equivalent LaLa8Mg4 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with fourteen LaLa8Mg4 cuboctahedra. There are four shorter (3.56 Å) and eight longer (3.64 Å) Mg–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Mg and eight equivalent La atoms to form LaLa8Mg4 cuboctahedra that share corners with four equivalent LaLa8Mg4 cuboctahedra, corners with eight equivalent MgLa12 cuboctahedra, edges with twenty-four LaLa8Mg4 cuboctahedra, faces with six equivalent MgLa12 cuboctahedra, and faces with twelve LaLa8Mg4 cuboctahedra. All La–La bond lengths are 3.64 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form LaLa8Mg4 cuboctahedra that share corners with twelve equivalent LaLa8Mg4 cuboctahedra, edges with eight equivalent MgLa12 cuboctahedra, edges with sixteen LaLa8Mg4 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with fourteen LaLa8Mg4 cuboctahedra. All La–La bond lengths are 3.56 Å.
DOI: 10.17188/1654588
title: Materials Data on Rb2Mn(TeS3)2 by Materials Project

description: Rb2Mn(TeS3)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.47 Å) and three longer (3.61 Å) Rb–S bond lengths. Mn2+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Mn–S bond lengths are 2.61 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Te–S bond lengths are 2.38 Å. S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Mn2+, and one Te4+ atom.
DOI: 10.17188/1654589
title: Materials Data on FeSiO4 by Materials Project

description: FeSiO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one FeSiO4 sheet oriented in the (0, 1, 0) direction. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.86 Å) Fe–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom.
DOI: 10.17188/1654591
title: Materials Data on C2SeN2 by Materials Project

description: C2N2Se crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of four C2N2Se sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.88 Å. N3- is bonded in a distorted single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.73 Å. Se2- is bonded in a rectangular see-saw-like geometry to two equivalent C4+ and two equivalent N3- atoms.
DOI: 10.17188/1654592
title: Materials Data on Na2GeO10 by Materials Project

description: Na2GeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.73 Å. Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.68–1.92 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ge, and one O atom. In the fifth O site, O is bonded in a T-shaped geometry to two Na and one O atom. The O–O bond length is 1.38 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one Ge atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. There is one shorter (1.42 Å) and one longer (1.51 Å) O–O bond length. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ge and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ge and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms.
DOI: 10.17188/1654593
title: Materials Data on YbCoC6N6O5 by Materials Project

description: YbCoC6N6O5 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Yb–N bond lengths are 2.46 Å. All Yb–O bond lengths are 2.78 Å. Co2+ is bonded in an octahedral geometry to six equivalent C4+ atoms. All Co–C bond lengths are 1.89 Å. C4+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted linear geometry to one Yb2+, one C4+, and two equivalent O2- atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) N–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Yb2+, four equivalent N3-, and two equivalent O2- atoms. Both O–O bond lengths are 2.10 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent O2- atoms.