cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268272
title: Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project

description: Ba6Ru2Pt(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.96–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.56 Å. There are one shorter (3.24 Å) and three longer (3.52 Å) Ba–Cl bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are three shorter (1.89 Å) and three longer (2.13 Å) Ru–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Pt4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.
DOI: 10.17188/1268273
title: Materials Data on Hg3SbAsS3 by Materials Project

description: Hg3SbAsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one As3- and four S2- atoms. The Hg–As bond length is 2.57 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and four S2- atoms to form distorted corner-sharing HgAsS4 square pyramids. The Hg–As bond length is 2.55 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.34 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.54 Å. The Hg–S bond length is 2.45 Å. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.55 Å. As3- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to five Hg2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Sb3+ atom.
DOI: 10.17188/1268275
title: Materials Data on Te2Pb3(ClO3)2 by Materials Project

description: Pb3Te2(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–3.05 Å. The Pb–Cl bond length is 3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.46 Å) and two longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.23–3.30 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.70 Å. There are two shorter (3.32 Å) and one longer (3.33 Å) Pb–Cl bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to four O2- atoms to form distorted edge-sharing TeO4 trigonal pyramids. There are two shorter (1.96 Å) and two longer (2.08 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Te–O bond length. The Te–Cl bond length is 3.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to three Pb2+ and one Te4+ atom to form distorted edge-sharing OTePb3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1268276
title: Materials Data on Fe2(SO4)3 (SG:14) 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: 10.17188/1268277
title: Materials Data on MgCrF6 by Materials Project

description: MgCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Mg–F bond lengths are 2.01 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Cr–F bond lengths are 1.86 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Cr4+ atom.
DOI: 10.17188/1268278
title: Materials Data on Te3I(OF5)3 by Materials Project

description: Te3I(OF5)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Te3I(OF5)3 clusters. there are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.92 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.97 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 1.95 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.10 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. The I–F bond length is 2.91 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.
DOI: 10.17188/1268279
title: Materials Data on K2Al2Sb2O7 by Materials Project

description: K2Al2Sb2O7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.97 Å) and six longer (3.02 Å) K–O bond lengths. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.79 Å) Al–O bond length. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Al3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1268280
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the seventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1268281
title: Materials Data on CsK2CoO2 (SG:139) 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: 10.17188/1268283
title: Materials Data on ZrFeF6 by Materials Project

description: ZrFeF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.05 Å. Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 2.06 Å. F1- is bonded in a linear geometry to one Zr4+ and one Fe2+ atom.
DOI: 10.17188/1268284
title: Materials Data on TlCuF3 by Materials Project

description: CuTlF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.09 Å) Cu–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.94 Å) and four longer (2.95 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1268286
title: Materials Data on B2H10C2NClO3 by Materials Project

description: ((CH3)2NH2)2(B2H2O3)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two (ho)bh-o-bh(oh) molecules, two dimethylazanium molecules, and two hydrochloric acid molecules.
DOI: 10.17188/1268289
title: Materials Data on Pd3(PbS)2 by Materials Project

description: Pd3(PbS)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four equivalent Pb and two equivalent S atoms. There are two shorter (2.89 Å) and two longer (3.14 Å) Pd–Pb bond lengths. Both Pd–S bond lengths are 2.34 Å. Pb is bonded in a 7-coordinate geometry to six equivalent Pd and one S atom. The Pb–S bond length is 3.27 Å. S is bonded in a 3-coordinate geometry to three equivalent Pd and one Pb atom.
DOI: 10.17188/1268290
title: Materials Data on Ta2Tl3Cu3S8 by Materials Project

description: Ta2Cu3Tl3S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share edges with three CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.32 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.99 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.35–3.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+, two Cu1+, and three Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Ta5+, one Cu1+, and four Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+, two Cu1+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1268292
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1268293
title: Materials Data on Fe8N by Materials Project

description: Fe8N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.55 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one N atom. The Fe–N bond length is 1.83 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four equivalent Fe and one N atom. The Fe–N bond length is 1.96 Å. N is bonded in an octahedral geometry to six Fe atoms.
DOI: 10.17188/1268317
title: Materials Data on Ni3O4 by Materials Project

description: Ni3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.67+ atoms to form a mixture of edge and corner-sharing ONi5 square pyramids. In the second O2- site, O2- is bonded in a see-saw-like geometry to four Ni+2.67+ atoms.
DOI: 10.17188/1268318
title: Materials Data on Fe4O7F (SG:12) 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: 10.17188/1268319
title: Materials Data on Mn6O11F by Materials Project

description: Mn6O11F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is one shorter (1.93 Å) and five longer (1.94 Å) Mn–O bond length. In the third Mn+3.83+ site, Mn+3.83+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO6 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.86 Å) and four longer (1.93 Å) Mn–O bond length. The Mn–F bond length is 2.00 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO6 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.89 Å) and two longer (1.92 Å) Mn–O bond length. Both Mn–F bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms.
DOI: 10.17188/1268320
title: Materials Data on K2Si2Pb2O by Materials Project

description: K2Si2O(Pb)2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of two lead molecules and one K2Si2O sheet oriented in the (0, 0, 1) direction. In the K2Si2O sheet, K1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All K–O bond lengths are 3.20 Å. Si4- is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.78 Å. O2- is bonded in a linear geometry to six equivalent K1+ and two equivalent Si4- atoms.