cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753534
title: Materials Data on SrCaPb6 by Materials Project

description: SrCaPb6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with four equivalent SrPb12 cuboctahedra, corners with eight equivalent CaPb12 cuboctahedra, faces with two equivalent CaPb12 cuboctahedra, and faces with four equivalent SrPb12 cuboctahedra. There are eight shorter (3.56 Å) and four longer (3.59 Å) Sr–Pb bond lengths. Ca is bonded to twelve Pb atoms to form CaPb12 cuboctahedra that share corners with four equivalent CaPb12 cuboctahedra, corners with eight equivalent SrPb12 cuboctahedra, faces with two equivalent SrPb12 cuboctahedra, and faces with four equivalent CaPb12 cuboctahedra. There are eight shorter (3.51 Å) and four longer (3.59 Å) Ca–Pb bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Ca atoms. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Ca atoms. In the third Pb site, Pb is bonded in a square co-planar geometry to four equivalent Sr atoms.
DOI: 10.17188/1753535
title: Materials Data on Eu2(AsPt)3 by Materials Project

description: Eu2(PtAs)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Eu2(PtAs)3 ribbon oriented in the (0, 0, 1) direction. Eu+2.50+ is bonded in a linear geometry to one Pt+1.33+ and one As3- atom. The Eu–Pt bond length is 2.62 Å. The Eu–As bond length is 2.91 Å. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a linear geometry to one Eu+2.50+ and one As3- atom. The Pt–As bond length is 2.32 Å. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a linear geometry to two equivalent As3- atoms. Both Pt–As bond lengths are 2.25 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a linear geometry to two equivalent Pt+1.33+ atoms. In the second As3- site, As3- is bonded in a linear geometry to one Eu+2.50+ and one Pt+1.33+ atom.
DOI: 10.17188/1753536
title: Materials Data on Co3TeO8 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: 10.17188/1753537
title: Materials Data on Te7WBr5O by Materials Project

description: WOBr4(Te)5Te2Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twenty tellurium molecules; four Te2Br clusters; and two WOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te2Br cluster, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.30 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Te+0.57+ atoms. In each WOBr4 ribbon, W3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.91 Å) and one longer (1.98 Å) W–O bond length. There are two shorter (2.56 Å) and two longer (2.57 Å) W–Br bond lengths. O2- is bonded in a linear geometry to two equivalent W3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one W3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W3+ atom.
DOI: 10.17188/1753538
title: Materials Data on K2CuH14C4(N3O4)2 by Materials Project

description: K2CuC4H14(N3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.70–3.00 Å. Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.28 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.01 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are seven 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.
DOI: 10.17188/1753539
title: Materials Data on MnB4W3 by Materials Project

description: W3MnB4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.32–2.55 Å. In the second W+3.33+ site, W+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.29–2.34 Å. In the third W+3.33+ site, W+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.33–2.54 Å. Mn2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.17–2.46 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six W+3.33+, one Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to five W+3.33+, two equivalent Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three W+3.33+, four equivalent Mn2+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven W+3.33+ and two equivalent B3- atoms.
DOI: 10.17188/1753540
title: Materials Data on SrLi2Ca by Materials Project

description: Li2SrCa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2SrCa ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Sr and one Ca atom. The Li–Sr bond length is 3.64 Å. The Li–Ca bond length is 3.47 Å. Sr is bonded in a linear geometry to two equivalent Li atoms. Ca is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1753541
title: Materials Data on Ba4Eu2Cu6O13 by Materials Project

description: Ba4Eu2Cu6O13 crystallizes in the orthorhombic Fmmm 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 2.74–2.98 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.47 Å) and six longer (2.50 Å) Eu–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.50 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBa2Eu2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1753542
title: Materials Data on NiRhF6 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: 10.17188/1753543
title: Materials Data on YNiAs by Materials Project

description: YNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing YNi6As6 cuboctahedra. All Y–Ni bond lengths are 3.06 Å. All Y–As bond lengths are 3.06 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent As atoms. All Ni–As bond lengths are 2.35 Å. As is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Ni atoms.
DOI: 10.17188/1753544
title: Materials Data on Mg14SnC by Materials Project

description: Mg14SnC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.24 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.21 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one C atom. Both Mg–Mg bond lengths are 3.03 Å. The Mg–C bond length is 2.12 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.36 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Sn atom. There are one shorter (3.16 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Sn bond length is 3.11 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Sn atom. The Mg–Sn bond length is 3.45 Å. In the seventh Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. The Mg–C bond length is 2.24 Å. Sn is bonded in a distorted single-bond geometry to six Mg and one C atom. The Sn–C bond length is 2.29 Å. C is bonded in a trigonal bipyramidal geometry to four Mg and one Sn atom.
DOI: 10.17188/1753545
title: Materials Data on UMn3 by Materials Project

description: UMn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to twelve equivalent Mn atoms to form UMn12 cuboctahedra that share corners with twelve equivalent UMn12 cuboctahedra, edges with twenty-four equivalent MnU4Mn8 cuboctahedra, faces with six equivalent UMn12 cuboctahedra, and faces with twelve equivalent MnU4Mn8 cuboctahedra. All U–Mn bond lengths are 2.70 Å. Mn is bonded to four equivalent U and eight equivalent Mn atoms to form MnU4Mn8 cuboctahedra that share corners with twelve equivalent MnU4Mn8 cuboctahedra, edges with eight equivalent UMn12 cuboctahedra, edges with sixteen equivalent MnU4Mn8 cuboctahedra, faces with four equivalent UMn12 cuboctahedra, and faces with fourteen equivalent MnU4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.70 Å.
DOI: 10.17188/1753547
title: Materials Data on Li4Mn3SbO8 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: 10.17188/1753548
title: Materials Data on LiFeSiO4 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: 10.17188/1753549
title: Materials Data on Sm2Ni12As7 by Materials Project

description: Sm2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six equivalent As3- atoms to form distorted SmAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent SmAs6 pentagonal pyramids. All Sm–As bond lengths are 3.01 Å. In the second Sm2+ site, Sm2+ is bonded to six equivalent As3- atoms to form distorted SmAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent SmAs6 pentagonal pyramids. All Sm–As bond lengths are 2.99 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent SmAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three SmAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.40 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four SmAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one SmAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.26–2.40 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent SmAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three SmAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.44 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four SmAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one SmAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.41–2.64 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.42+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.42+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.42+ atoms.
DOI: 10.17188/1753550
title: Materials Data on V2Bi4O11 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: 10.17188/1753551
title: Materials Data on SmYHg2 by Materials Project

description: SmYHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sm–Hg bond lengths are 3.27 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Y–Hg bond lengths are 3.27 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Y atoms.
DOI: 10.17188/1753552
title: Materials Data on Cs2Hg3Se4 by Materials Project

description: Cs2Hg3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.05 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.75 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing HgSe4 trigonal pyramids. There are two shorter (2.52 Å) and two longer (3.32 Å) Hg–Se bond lengths. Se2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and three Hg2+ atoms.
DOI: 10.17188/1753554
title: Materials Data on AgPd2Au by Materials Project

description: Pd2AuAg crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to nine Pd and three equivalent Au atoms to form PdPd9Au3 cuboctahedra that share corners with six equivalent PdPd9Au3 cuboctahedra, corners with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent AuAg3Pd3Au6 cuboctahedra, and faces with twelve PdPd9Au3 cuboctahedra. There are three shorter (2.79 Å) and six longer (2.87 Å) Pd–Pd bond lengths. All Pd–Au bond lengths are 2.87 Å. In the second Pd site, Pd is bonded to nine Pd and three equivalent Ag atoms to form PdAg3Pd9 cuboctahedra that share corners with six equivalent PdAg3Pd9 cuboctahedra, corners with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent AgAg6Pd3Au3 cuboctahedra, and faces with twelve PdPd9Au3 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. All Pd–Ag bond lengths are 2.85 Å. Au is bonded to three equivalent Pd, six equivalent Au, and three equivalent Ag atoms to form distorted AuAg3Pd3Au6 cuboctahedra that share corners with six equivalent PdAg3Pd9 cuboctahedra, corners with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent PdPd9Au3 cuboctahedra, faces with six equivalent AuAg3Pd3Au6 cuboctahedra, and faces with six equivalent AgAg6Pd3Au3 cuboctahedra. All Au–Au bond lengths are 2.87 Å. All Au–Ag bond lengths are 2.94 Å. Ag is bonded to three equivalent Pd, three equivalent Au, and six equivalent Ag atoms to form distorted AgAg6Pd3Au3 cuboctahedra that share corners with six equivalent PdPd9Au3 cuboctahedra, corners with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent PdAg3Pd9 cuboctahedra, faces with six equivalent AuAg3Pd3Au6 cuboctahedra, and faces with six equivalent AgAg6Pd3Au3 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å.
DOI: 10.17188/1753555
title: Materials Data on TaN2Cl5 by Materials Project

description: (Ta2NCl10)2(N2)3 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of six ammonia molecules and two Ta2NCl10 clusters. In each Ta2NCl10 cluster, Ta5+ is bonded to one N and five Cl1- atoms to form corner-sharing TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–N bond length is 2.14 Å. There are one shorter (2.32 Å) and four longer (2.35 Å) Ta–Cl bond lengths. N is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1753556
title: Materials Data on RbC4N3O4 by Materials Project

description: RbC4N3O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Rb–N bond length is 3.49 Å. There are a spread of Rb–O bond distances ranging from 2.73–3.51 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.31 Å. The C–O bond length is 1.25 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Rb1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a linear geometry to one C4+ and one O2- atom. The N–O bond length is 1.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom.