cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733145
title: Materials Data on Na3NpO6 by Materials Project

description: Na3NpO6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NpO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.54 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent NpO6 octahedra, and corners with two equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–75°. There are a spread of Na–O bond distances ranging from 2.29–2.39 Å. Np is bonded to six O atoms to form NpO6 octahedra that share corners with eight equivalent NaO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Np–O bond distances ranging from 1.95–1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Np atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Np atom. In the third O site, O is bonded to three Na and one Np atom to form corner-sharing ONa3Np tetrahedra.
DOI: 10.17188/1733146
title: Materials Data on PuGaNi by Materials Project

description: PuNiGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 11-coordinate geometry to five Ni and six Ga atoms. There are four shorter (2.83 Å) and one longer (2.88 Å) Pu–Ni bond lengths. There are two shorter (3.07 Å) and four longer (3.17 Å) Pu–Ga bond lengths. In the second Pu site, Pu is bonded in a 11-coordinate geometry to five Ni and six Ga atoms. There are two shorter (2.84 Å) and three longer (2.85 Å) Pu–Ni bond lengths. There are a spread of Pu–Ga bond distances ranging from 3.05–3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pu and three Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.64–2.68 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three Pu and six Ga atoms. There are four shorter (2.55 Å) and two longer (2.57 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six Pu, four Ni, and two equivalent Ga atoms to form distorted face-sharing GaPu6Ga2Ni4 cuboctahedra. Both Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Pu, four Ni, and two Ga atoms. The Ga–Ga bond length is 2.79 Å.
DOI: 10.17188/1733147
title: Materials Data on Ba2Ga7Ag by Materials Project

description: Ba2AgGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to two equivalent Ag and fourteen Ga atoms. Both Ba–Ag bond lengths are 3.61 Å. There are a spread of Ba–Ga bond distances ranging from 3.52–3.61 Å. Ag is bonded in a 12-coordinate geometry to four equivalent Ba and eight Ga atoms. There are four shorter (2.70 Å) and four longer (3.27 Å) Ag–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ba, two equivalent Ag, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ba and five Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Ba, four equivalent Ag, and four equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaBa4Ga4Ag4 cuboctahedra. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ga atoms.
DOI: 10.17188/1733148
title: Materials Data on Mn2InSbPd4 by Materials Project

description: Mn2Pd4InSb is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.76–2.82 Å. All Mn–Sb bond lengths are 3.24 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.78 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sb atoms. The Pd–In bond length is 2.79 Å. All Pd–Sb bond lengths are 2.79 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.78 Å. In is bonded in a body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.
DOI: 10.17188/1733150
title: Materials Data on Sr2MnSi2O7 by Materials Project

description: Sr2MnSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.86 Å. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Mn–O bond lengths are 2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mn2+, and one Si4+ atom.
DOI: 10.17188/1733151
title: Materials Data on Li4(NiO2)11 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: 10.17188/1733152
title: Materials Data on Fe2O3 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: 10.17188/1733153
title: Materials Data on Li2Co3BiO8 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: 10.17188/1733154
title: Materials Data on TlMo6O17 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: 10.17188/1733155
title: Materials Data on Nd(BRu)2 by Materials Project

description: Nd(RuB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent B3- atoms to form distorted NdB6 octahedra that share corners with four equivalent NdB6 octahedra, corners with twelve equivalent RuB4 tetrahedra, edges with four equivalent NdB6 octahedra, and edges with six equivalent RuB4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are two shorter (2.90 Å) and four longer (3.06 Å) Nd–B bond lengths. Ru2+ is bonded to four equivalent B3- atoms to form distorted RuB4 tetrahedra that share corners with six equivalent NdB6 octahedra, corners with six equivalent RuB4 tetrahedra, edges with three equivalent NdB6 octahedra, and edges with three equivalent RuB4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–95°. There are two shorter (2.09 Å) and two longer (2.16 Å) Ru–B bond lengths. B3- is bonded in a 7-coordinate geometry to three equivalent Nd2+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1733156
title: Materials Data on ZrUN2 by Materials Project

description: UZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–N bond lengths are 2.41 Å. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to three equivalent U4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NZr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1733157
title: Materials Data on Sr2CaCu2Bi2IO8 by Materials Project

description: IBi2Sr2CaCu2O8 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ca–O bond lengths. Cu+1.50+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.89 Å) and one longer (2.65 Å) Cu–O bond lengths. Bi4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Bi4+, and one I1- atom. The O–I bond length is 3.54 Å. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. I1- is bonded in a distorted linear geometry to two equivalent O2- atoms.
DOI: 10.17188/1733159
title: Materials Data on Sc2Ir by Materials Project

description: Sc2Ir crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Sc–Ir bond lengths are 2.73 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to four equivalent Ir atoms. There are two shorter (2.80 Å) and two longer (3.15 Å) Sc–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.5281/zenodo.4492639
title: Lipid17ecc POPC:POPG 4:1 bilayer simulation in 1 M CaCl2 solution and Na+ counter ions

description: Lipid17ecc POPC:POPG 4:1 bilayer simulation in 1 M CaCl2 solution. The initial structure was taken from https://zenodo.org/record/3874378#.X0OfthmEZGF . Temperature is 298 K. The system contains 350 POPC, 88 POPG, 88 Na+ ions, 24840 SPCE water molecules, 475 Ca2+ ions and 950 Cl- ions Total length of simulation is 400 ns. First 100 ns were discarded as equilibration time. Saving frequency of 100-300ns.xtc is 20 ps.
DOI: 10.17188/1733160
title: Materials Data on Rb5LiSi2NiO8 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.3997183
title: Lipid17ecc POPC:POPG 4:1 bilayer simulation in 1 M CaCl2 solution and Na+ counter ions

description: Lipid17ecc POPC:POPG 4:1 bilayer simulation in 1 M CaCl2 solution. The initial structure was taken from https://zenodo.org/record/3874378#.X0OfthmEZGF . Temperature is 298 K. The system contains 350 POPC, 88 POPG, 88 Na+ ions, 24840 SPCE water molecules, 475 Ca2+ ions and 950 Cl- ions Total length of simulation is 400 ns. First 100 ns were discarded as equilibration time. Saving frequency of 100-300ns.xtc is 20 ps.
DOI: 10.17188/1733161
title: Materials Data on SnPd2Au by Materials Project

description: Pd2AuSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2AuSn ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Au and one Sn atom. The Pd–Au bond length is 2.63 Å. The Pd–Sn bond length is 2.44 Å. Au is bonded in a linear geometry to two equivalent Pd atoms. Sn is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1733162
title: Materials Data on AsN(OF3)2 by Materials Project

description: NO2AsF6 is Tetraauricupride structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydroxylamine, n-hydroxy- molecule and one AsF6 cluster. In the AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1733163
title: Materials Data on Li3CuOF3 by Materials Project

description: Li3CuOF3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent LiOF5 octahedra, edges with four equivalent CuO4F2 octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Li–O bond length is 2.43 Å. There are four shorter (2.00 Å) and one longer (2.10 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuO4F2 octahedra, corners with four equivalent LiF6 octahedra, and edges with twelve LiOF5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.07 Å) Li–F bond lengths. Cu2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent CuO4F2 octahedra, edges with four equivalent CuO4F2 octahedra, and edges with eight equivalent LiOF5 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.99 Å) and three longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.45 Å. O2- is bonded to two equivalent Li1+ and four equivalent Cu2+ atoms to form OLi2Cu4 octahedra that share corners with two equivalent FLi6 octahedra, corners with four equivalent OLi2Cu4 octahedra, edges with four equivalent OLi2Cu4 octahedra, and edges with eight equivalent FLi5Cu octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Cu2+ atom to form FLi5Cu octahedra that share corners with six equivalent FLi5Cu octahedra, edges with four equivalent OLi2Cu4 octahedra, and edges with eight FLi5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent OLi2Cu4 octahedra, corners with four equivalent FLi6 octahedra, and edges with twelve FLi5Cu octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1733164
title: Materials Data on Rb3InCl6 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: 10.17188/1733165
title: Materials Data on NaLi2TaF6 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: 10.17188/1733166
title: Materials Data on Sm2VFeO6 by Materials Project

description: Sm2VFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.76 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Sm3+, one V3+, and one Fe3+ atom to form distorted corner-sharing OSm2VFe tetrahedra.
DOI: 10.17188/1733169
title: Materials Data on NaSeO3 by Materials Project

description: NaSeO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaSeO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (2.13 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the third O site, O is bonded to three Na and one Se atom to form distorted corner-sharing ONa3Se trigonal pyramids. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.
DOI: 10.17188/1733170
title: Materials Data on Rb2CeCuBr6 by Materials Project

description: Rb2CeCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent CeBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Rb–Br bond lengths are 3.95 Å. Ce3+ is bonded to six equivalent Br1- atoms to form CeBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.90 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.69 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Ce3+, and one Cu1+ atom.
DOI: 10.17188/1733172
title: Materials Data on TaFeO4 by Materials Project

description: FeTaO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent FeO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.02 Å) and two longer (2.10 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe3+ atom.
DOI: 10.17188/1733173
title: Materials Data on K3Bi2(NO3)9 by Materials Project

description: K3Bi2(NO3)9 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.20 Å. Bi3+ is bonded to twelve O2- atoms to form distorted corner-sharing BiO12 cuboctahedra. There are a spread of Bi–O bond distances ranging from 2.53–2.91 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one N5+ atom.