cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651588
title: Materials Data on TmNiGe3 by Materials Project

description: TmNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tm–Ni bond lengths are 3.13 Å. There are a spread of Tm–Ge bond distances ranging from 3.06–3.18 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.27–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tm, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.49 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Ni, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.88 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1651589
title: Materials Data on Co2Hg(CO)8 by Materials Project

description: Co2Hg(CO)8 is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Co2Hg(CO)8 clusters. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to one Hg2+ and four C+1.25+ atoms to form distorted corner-sharing CoHgC4 trigonal pyramids. The Co–Hg bond length is 2.57 Å. There is one shorter (1.76 Å) and three longer (1.78 Å) Co–C bond length. In the second Co2+ site, Co2+ is bonded to one Hg2+ and four C+1.25+ atoms to form distorted corner-sharing CoHgC4 trigonal pyramids. The Co–Hg bond length is 2.58 Å. There is three shorter (1.77 Å) and one longer (1.78 Å) Co–C bond length. Hg2+ is bonded in a linear geometry to two Co2+ atoms. There are eight inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom.
DOI: 10.17188/1651590
title: Materials Data on Sr4(NiO3)3 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: 10.17188/1651591
title: Materials Data on CaEuCd2 by Materials Project

description: CaEuCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.40 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Eu–Cd bond lengths are 3.40 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Eu atoms.
DOI: 10.17188/1651592
title: Materials Data on UCoSi 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: 10.17188/1651593
title: Materials Data on LiBH6N by Materials Project

description: LiBNH6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two LiBNH6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one N2- and six H+0.67+ atoms to form distorted LiH6N hexagonal pyramids that share edges with three BH4 tetrahedra. The Li–N bond length is 2.11 Å. There are a spread of Li–H bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one N2- and six H+0.67+ atoms. The Li–N bond length is 2.10 Å. There are a spread of Li–H bond distances ranging from 2.01–2.17 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share edges with two equivalent LiH6N hexagonal pyramids. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share an edgeedge with one LiH6N hexagonal pyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are twelve inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the eighth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the ninth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the tenth H+0.67+ site, H+0.67+ is bonded in a 1-coordinate geometry to two Li1+ and one B3- atom. In the eleventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H+0.67+ site, H+0.67+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom.
DOI: 10.17188/1651595
title: Materials Data on PmEuPt2 by Materials Project

description: EuPmPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Eu–Pt bond lengths are 3.14 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Pm–Pt bond lengths are 3.14 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pm atoms.
DOI: 10.17188/1651596
title: Materials Data on Al3W3C4 by Materials Project

description: W3Al2C4Al crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one aluminum molecule and one W3Al2C4 sheet oriented in the (0, 0, 1) direction. In the W3Al2C4 sheet, there are three inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both W–C bond lengths are 2.16 Å. In the second W+2.33+ site, W+2.33+ is bonded to six C4- atoms to form a mixture of distorted edge, face, and corner-sharing WC6 pentagonal pyramids. There are two shorter (2.19 Å) and four longer (2.24 Å) W–C bond lengths. In the third W+2.33+ site, W+2.33+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four WC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.15 Å) and four longer (2.21 Å) W–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C4- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with four equivalent AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.17 Å) and two longer (2.36 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a distorted square co-planar geometry to four equivalent C4- atoms. All Al–C bond lengths are 2.11 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six W+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the second C4- site, C4- is bonded to six W+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the third C4- site, C4- is bonded in a 6-coordinate geometry to two equivalent W+2.33+ and four equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded in a 6-coordinate geometry to six Al3+ atoms.
DOI: 10.17188/1651597
title: Materials Data on MnFe2(PO9)2 by Materials Project

description: MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.81–2.45 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Mn and one O atom. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Mn and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms.
DOI: 10.17188/1651598
title: Materials Data on V4O7 by Materials Project

description: V4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent VO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.95–2.33 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of V–O bond distances ranging from 1.84–2.01 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 pentagonal pyramid, corners with four equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one VO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to four V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the fifth O2- site, O2- is bonded to four V+3.50+ atoms to form distorted edge-sharing OV4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one O2- atom. The O–O bond length is 1.51 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.50+ and one O2- atom.
DOI: 10.17188/1651599
title: Materials Data on SiO2 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: 10.17188/1651600
title: Materials Data on CaNb2Te4Cl10O 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: 10.17188/1651601
title: Materials Data on MgMnO2 by Materials Project

description: MgMnO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.15 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1651602
title: Materials Data on RbEu2Cl7 by Materials Project

description: RbEu2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.62–3.75 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.77–2.83 Å. In the second Eu3+ site, Eu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.75–2.85 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Eu3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Eu3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Eu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Eu3+ atoms.
DOI: 10.17188/1651603
title: Materials Data on Sm2Mo2O7 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: 10.17188/1651604
title: Materials Data on K3Ti by Materials Project

description: K3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ti atoms to form distorted KK4Ti4 cuboctahedra that share corners with eight equivalent TiK12 cuboctahedra, corners with sixteen KK4Ti4 cuboctahedra, edges with four equivalent TiK12 cuboctahedra, edges with sixteen KK4Ti4 cuboctahedra, and faces with six equivalent KK4Ti4 cuboctahedra. All K–K bond lengths are 4.16 Å. All K–Ti bond lengths are 4.16 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ti atoms to form distorted KK8Ti4 cuboctahedra that share corners with eight equivalent TiK12 cuboctahedra, corners with twenty KK4Ti4 cuboctahedra, edges with sixteen KK4Ti4 cuboctahedra, faces with four equivalent KK8Ti4 cuboctahedra, and faces with six equivalent TiK12 cuboctahedra. All K–Ti bond lengths are 4.23 Å. Ti is bonded to twelve K atoms to form TiK12 cuboctahedra that share corners with four equivalent TiK12 cuboctahedra, corners with twenty-four KK4Ti4 cuboctahedra, edges with eight equivalent KK4Ti4 cuboctahedra, edges with eight equivalent TiK12 cuboctahedra, faces with four equivalent TiK12 cuboctahedra, and faces with six equivalent KK8Ti4 cuboctahedra.
DOI: 10.17188/1651605
title: Materials Data on Mn3CdTe4 by Materials Project

description: Mn3CdTe4 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with three equivalent CdTe4 tetrahedra and corners with nine MnTe4 tetrahedra. All Mn–Te bond lengths are 2.77 Å. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form corner-sharing MnTe4 tetrahedra. There are one shorter (2.78 Å) and three longer (2.79 Å) Mn–Te bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with three equivalent CdTe4 tetrahedra and corners with nine MnTe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.78 Å) Mn–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with six MnTe4 tetrahedra and corners with six equivalent CdTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.85 Å) Cd–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing TeMn3Cd tetrahedra. In the second Te2- site, Te2- is bonded to four Mn2+ atoms to form corner-sharing TeMn4 tetrahedra. In the third Te2- site, Te2- is bonded to four Mn2+ atoms to form corner-sharing TeMn4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing TeMnCd3 tetrahedra.
DOI: 10.17188/1651606
title: Materials Data on H9C3IN6O by Materials Project

description: C3N6H9OI crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and two C3N6H9O clusters. In each C3N6H9O cluster, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 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 N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth 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 ninth H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. O2- is bonded in a distorted water-like geometry to three H1+ atoms.