cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697030
title: Materials Data on Na2WO6 by Materials Project

description: Na2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.03 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. W is bonded in a tetrahedral geometry to four O atoms. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Na and one W atom. In the second O site, O is bonded in a T-shaped geometry to two Na and one W atom. In the third O site, O is bonded to three Na and one W atom to form distorted edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom.
DOI: 10.17188/1697031
title: Materials Data on SmSnRh by Materials Project

description: SmRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.05 Å) and one longer (3.10 Å) Sm–Rh bond lengths. There are two shorter (3.23 Å) and four longer (3.37 Å) Sm–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.79 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.87 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sm and four Rh atoms.
DOI: 10.17188/1697032
title: Materials Data on Ca3Si4(SbO7)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: 10.17188/1697033
title: Materials Data on CsMoP2O7 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: 10.17188/1697034
title: Materials Data on EuICl by Materials Project

description: EuClI crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to four equivalent I1- and three equivalent Cl1- atoms. There are two shorter (3.37 Å) and two longer (3.46 Å) Eu–I bond lengths. There are two shorter (2.91 Å) and one longer (2.94 Å) Eu–Cl bond lengths. I1- is bonded in a 4-coordinate geometry to four equivalent Eu2+ atoms. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Eu2+ atoms.
DOI: 10.17188/1697035
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.74 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.74 Å. In the fourth Ce4+ site, Ce4+ is bonded to four equivalent Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1697036
title: Materials Data on ZrS2N by Materials Project

description: (ZrS2)2N2 is trigonal omega-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ammonia molecules and three ZrS2 sheets oriented in the (0, 0, 1) direction. In each ZrS2 sheet, Zr3+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are three shorter (2.58 Å) and three longer (2.59 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr3+ atoms.
DOI: 10.17188/1697037
title: Materials Data on La2MgSnO6 by Materials Project

description: MgLa2SnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Mg–O bond distances ranging from 2.11–2.13 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are two shorter (2.09 Å) and four longer (2.10 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Sn4+ atom. In the third O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Sn4+ atom to form distorted corner-sharing OLa2MgSn tetrahedra.
DOI: 10.17188/1697038
title: Materials Data on SbAs by Materials Project

description: AsSb is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three AsSb sheets oriented in the (0, 0, 1) direction. Sb3+ is bonded in a 6-coordinate geometry to three equivalent As3- atoms. All Sb–As bond lengths are 2.76 Å. As3- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1697039
title: Materials Data on K3In(IO3)6 by Materials Project

description: K3In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.18 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.24 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.90 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms.
DOI: 10.17188/1697040
title: Materials Data on Fe41O56 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: 10.17188/1697041
title: Materials Data on YbEuTl2 by Materials Project

description: YbEuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Yb–Tl bond lengths are 3.42 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Eu–Tl bond lengths are 3.42 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Eu atoms.
DOI: 10.17188/1697042
title: Materials Data on Eu2Ge3Au by Materials Project

description: Eu2AuGe3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to two equivalent Au and ten Ge atoms to form a mixture of edge and face-sharing EuGe10Au2 cuboctahedra. Both Eu–Au bond lengths are 3.38 Å. There are a spread of Eu–Ge bond distances ranging from 3.31–3.38 Å. In the second Eu site, Eu is bonded to four equivalent Au and eight Ge atoms to form a mixture of edge and face-sharing EuGe8Au4 cuboctahedra. All Eu–Au bond lengths are 3.35 Å. All Eu–Ge bond lengths are 3.36 Å. Au is bonded in a distorted trigonal planar geometry to six Eu and three Ge atoms. All Au–Ge bond lengths are 2.54 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to six Eu, one Au, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to six Eu, one Au, and two Ge atoms. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1697043
title: Materials Data on Nd6AlFe13 by Materials Project

description: Nd6Fe13Al crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Nd–Fe bond distances ranging from 3.03–3.24 Å. The Nd–Al bond length is 3.31 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Nd–Fe bond distances ranging from 2.95–3.30 Å. Both Nd–Al bond lengths are 3.33 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeNd2Fe10 cuboctahedra and faces with twelve FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.54 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.74 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.53 Å) Fe–Fe bond lengths. Al is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1697044
title: Materials Data on BiPb by Materials Project

description: Bi(Pb) is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pb is bonded to six equivalent Pb and six equivalent Bi atoms to form PbBi6Pb6 cuboctahedra that share corners with eighteen equivalent PbBi6Pb6 cuboctahedra, edges with six equivalent PbBi6Pb6 cuboctahedra, edges with twelve equivalent BiBi6Pb6 cuboctahedra, faces with eight equivalent PbBi6Pb6 cuboctahedra, and faces with twelve equivalent BiBi6Pb6 cuboctahedra. All Pb–Pb bond lengths are 3.52 Å. All Pb–Bi bond lengths are 3.61 Å. Bi is bonded to six equivalent Pb and six equivalent Bi atoms to form BiBi6Pb6 cuboctahedra that share corners with eighteen equivalent BiBi6Pb6 cuboctahedra, edges with six equivalent BiBi6Pb6 cuboctahedra, edges with twelve equivalent PbBi6Pb6 cuboctahedra, faces with eight equivalent BiBi6Pb6 cuboctahedra, and faces with twelve equivalent PbBi6Pb6 cuboctahedra. All Bi–Bi bond lengths are 3.52 Å.
DOI: 10.17188/1697045
title: Materials Data on HS2N(O2F)2 by Materials Project

description: NH(SO2F)2 is Ammonia-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules and four SO2F clusters. In each SO2F cluster, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.42 Å) and one longer (1.43 Å) S–O bond length. The S–F bond length is 1.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. F1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1697046
title: Materials Data on LiMnO2 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: 10.6073/pasta/a873631827781a19be5fbccf500ed7e1
title: Mammal species recorded within the Hubbard Brook Experimental Forest and vicinity (1963-2020; updated January 2021).

description: This dataset contains confirmed observations of mammal species at the Hubbard Brook Experimental Forest and adjacent Mirror Lake. The original is was published as Holmes, R. T. and G. E. Likens. 1999. Organisms of the Hubbard Brook Valley, New Hampshire. USDA Forest Service, Northeastern Research Station, General Tech. Report NE-257. 32 pp. The list is updated here (January 2021) to include additional species observed since the original publication, with annotated comments by R.T. Holmes, H. ter Hofstede (bats) and L. Christenson (from motion-detecting cameras, 2014-2019).
DOI: 10.17188/1697047
title: Materials Data on KHg3 by Materials Project

description: KHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.47 Å) and six longer (4.00 Å) K–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent K atoms to form HgK4 tetrahedra that share corners with twelve equivalent HgK6 octahedra, corners with sixteen equivalent HgK4 tetrahedra, edges with six equivalent HgK4 tetrahedra, and faces with four equivalent HgK6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Hg site, Hg is bonded to six equivalent K atoms to form distorted HgK6 octahedra that share corners with six equivalent HgK6 octahedra, corners with twenty-four equivalent HgK4 tetrahedra, edges with twelve equivalent HgK6 octahedra, and faces with eight equivalent HgK4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1697048
title: Materials Data on Hg by Materials Project

description: Hg is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of four mercury molecules. Hg is bonded in a 6-coordinate geometry to atoms.
DOI: 10.17188/1697049
title: Materials Data on KPtS2O9 by Materials Project

description: KPtS2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. Pt5+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pt5+ atom.
DOI: 10.17188/1697052
title: Materials Data on LiFe2O2F3 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: 10.5281/zenodo.4480376
title: Census of R Coronae Borealis stars I: Infrared light curves from Palomar Gattini IR

description: Lightcurves and spectra presented in the paper "Census of R Coronae Borealis stars I: Infrared light curves from Palomar Gattini IR", Karambelkar et al. 2021.
DOI: 10.17188/1697053
title: Materials Data on Mg2ZnCu by Materials Project

description: Mg2CuZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2CuZn ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Cu and one Zn atom. The Mg–Cu bond length is 2.54 Å. The Mg–Zn bond length is 2.81 Å. Cu is bonded in a linear geometry to two equivalent Mg atoms. Zn is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.5281/zenodo.4480375
title: Census of R Coronae Borealis stars I: Infrared light curves from Palomar Gattini IR

description: Lightcurves and spectra presented in the paper "Census of R Coronae Borealis stars I: Infrared light curves from Palomar Gattini IR", Karambelkar et al. 2021.
DOI: 10.17188/1697055
title: Materials Data on MgV4O10 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: 10.17188/1697056
title: Materials Data on Pr3CoGe2 by Materials Project

description: Pr3CoGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to three equivalent Co and five Ge atoms. There are two shorter (3.08 Å) and one longer (3.19 Å) Pr–Co bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.00–3.17 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Co and five Ge atoms. The Pr–Co bond length is 2.93 Å. There are a spread of Pr–Ge bond distances ranging from 3.08–3.32 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Co and five Ge atoms. Both Pr–Co bond lengths are 2.88 Å. There are a spread of Pr–Ge bond distances ranging from 3.07–3.72 Å. Co is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.57 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Pr and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Pr and one Co atom.
DOI: 10.17188/1697057
title: Materials Data on Mn2Hg2SF6 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: 10.17188/1697060
title: Materials Data on NbC4N3O13 by Materials Project

description: (NbCO7)2(N2)3(CO2)4(CO)2O2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight carbon dioxide molecules, four formaldehyde molecules, two hydrogen peroxide molecules, and four NbCO7 clusters. In each NbCO7 cluster, Nb5+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.31 Å. C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.41 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.40 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom.