cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725531
title: Materials Data on Cs2K2Pd2N8O25 by Materials Project

description: Cs2K2Pd2N8O25 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.64 Å. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. Pd3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. There are four 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 1.24–1.33 Å. In the second 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 1.23–1.35 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.24 Å) and one longer (1.34 Å) N–O bond length. In the fourth 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 1.23–1.34 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pd3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one K1+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pd3+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pd3+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one K1+, and one N5+ atom.
DOI: 10.17188/1725533
title: Materials Data on Lu2C by Materials Project

description: Lu2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Lu2C sheets oriented in the (0, 0, 1) direction. Lu is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Lu–C bond lengths are 2.41 Å. C is bonded to six equivalent Lu atoms to form edge-sharing CLu6 octahedra.
DOI: 10.17188/1725534
title: Materials Data on Te4MoW3(SeS)2 by Materials Project

description: (WTe2)2WSe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.
DOI: 10.17188/1725535
title: Materials Data on ZnS 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: 10.17188/1725536
title: Materials Data on BaAuO3 by Materials Project

description: BaAuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent AuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Au is bonded to six equivalent O atoms to form AuO6 octahedra that share corners with six equivalent AuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–O bond lengths are 2.11 Å. O is bonded to four equivalent Ba and two equivalent Au atoms to form a mixture of corner, edge, and face-sharing OBa4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1725537
title: Materials Data on Li2V(CO3)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: 10.17188/1725538
title: Materials Data on FeB2C6(O3F4)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: 10.17188/1725539
title: Materials Data on TiTl2BF6 by Materials Project

description: TiF6(Tl)2B is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four boron molecules, eight thallium molecules, and four TiF6 clusters. In each TiF6 cluster, Ti3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to one Ti3+ atom.
DOI: 10.17188/1725540
title: Materials Data on Mg3CO4 by Materials Project

description: Mg3CO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.10 Å. C2+ is bonded to six O2- atoms to form CO6 octahedra that share corners with six equivalent CO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–O bond lengths are 2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent C2+ atoms to form OMg4C2 octahedra that share corners with six equivalent OMg4C2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.10 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent C2+ atoms to form a mixture of corner and edge-sharing OMg4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent C2+ atoms to form a mixture of corner and edge-sharing OMg4C2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1725541
title: Materials Data on WN2(OF4)2 by Materials Project

description: WOF7NONF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four monofluoroamine molecules; four nitroxyl molecules; and two WOF7 ribbons oriented in the (1, 0, 0) direction. In each WOF7 ribbon, W6+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There is three shorter (1.92 Å) and four longer (1.95 Å) W–F bond length. O2- is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of O–F bond distances ranging from 2.49–2.92 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ and one O2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one W6+ and two equivalent O2- atoms.
DOI: 10.17188/1725542
title: Materials Data on Rb3MnBr5 by Materials Project

description: Rb3MnBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are two shorter (3.86 Å) and eight longer (3.92 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.41–3.77 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Mn–Br bond lengths are 2.48 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded to six Rb1+ atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.
DOI: 10.17188/1725543
title: Materials Data on NaY(Te2O5)2 by Materials Project

description: NaY(Te2O5)2 crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.32 Å) and two longer (2.62 Å) Na–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.41 Å) Y–O bond lengths. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Y3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Te4+ atoms.
DOI: 10.17188/1725544
title: Materials Data on FeIr3 by Materials Project

description: FeIr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Ir atoms to form FeIr12 cuboctahedra that share corners with six equivalent FeIr12 cuboctahedra, corners with twelve equivalent IrFe4Ir8 cuboctahedra, edges with eighteen equivalent IrFe4Ir8 cuboctahedra, faces with eight equivalent FeIr12 cuboctahedra, and faces with twelve equivalent IrFe4Ir8 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.70 Å) Fe–Ir bond lengths. Ir is bonded to four equivalent Fe and eight equivalent Ir atoms to form distorted IrFe4Ir8 cuboctahedra that share corners with four equivalent FeIr12 cuboctahedra, corners with fourteen equivalent IrFe4Ir8 cuboctahedra, edges with six equivalent FeIr12 cuboctahedra, edges with twelve equivalent IrFe4Ir8 cuboctahedra, faces with four equivalent FeIr12 cuboctahedra, and faces with sixteen equivalent IrFe4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–2.76 Å.
DOI: 10.17188/1725546
title: Materials Data on HoGe2Pd by Materials Project

description: HoPdGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Pd and ten Ge atoms. All Ho–Pd bond lengths are 3.17 Å. There are a spread of Ho–Ge bond distances ranging from 3.16–3.55 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.42–2.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ho, one Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.49 Å. In the second Ge site, Ge is bonded to four equivalent Ho and four equivalent Pd atoms to form a mixture of distorted edge and face-sharing GeHo4Pd4 tetrahedra.
DOI: 10.17188/1725547
title: Materials Data on V(NCl3)2 by Materials Project

description: VCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four VCl6 clusters. In each VCl6 cluster, V4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All V–Cl bond lengths are 2.26 Å. Cl1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1725548
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li is bonded to nine equivalent Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent MgLi3Mg9 cuboctahedra, edges with twelve equivalent LiLi9Mg3 cuboctahedra, faces with eight MgMg12 cuboctahedra, and faces with twelve equivalent LiLi9Mg3 cuboctahedra. There are three shorter (3.09 Å) and six longer (3.20 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.09 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one LiLi9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi3Mg9 cuboctahedra, edges with six equivalent LiLi9Mg3 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with seven equivalent LiLi9Mg3 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one LiLi9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.11 Å) and six longer (3.20 Å) Mg–Mg bond lengths.
DOI: 10.17188/1725549
title: Materials Data on VPO7 by Materials Project

description: VOPO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two VOPO4 ribbons oriented in the (0, 1, 0) direction. In each VOPO4 ribbon, V is bonded to five O atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.60–2.05 Å. P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms.
DOI: 10.17188/1725550
title: Materials Data on SrLaTiFeO6 by Materials Project

description: SrLa(FeTi)O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.79 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. All La–O bond lengths are 2.79 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.95 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Fe3+ atom.
DOI: 10.17188/1725551
title: Materials Data on YbZn13 by Materials Project

description: YbZn13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to twenty-four equivalent Zn atoms. All Yb–Zn bond lengths are 3.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.65 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Yb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.96 Å.
DOI: 10.17188/1725552
title: Materials Data on LiMn3O6 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: 10.17188/1725554
title: Materials Data on Ca2Fe2O5 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: 10.17188/1725555
title: Materials Data on CN2 by Materials Project

description: CN2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. C4+ is bonded to four N2- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.52 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a 3-coordinate geometry to two equivalent C4+ and one N2- atom. The N–N bond length is 1.35 Å. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one N2- atom.
DOI: 10.17188/1725556
title: Materials Data on KFeH5(SO5)2 by Materials Project

description: KFeH5(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.24 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. There are five inequivalent H1+ sites. In the first 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 second 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 third 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 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 linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ 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 distorted single-bond geometry to one K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one S6+ atom.