cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759489
title: Materials Data on Ca8(MnN3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1759490
title: Materials Data on Ti3S4 by Materials Project

description: Ti3S4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti3S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TiS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.42 Å) and three longer (2.53 Å) Ti–S bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing TiS6 octahedra. All Ti–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 Ti+2.67+ atoms. In the second S2- site, S2- is bonded to six Ti+2.67+ atoms to form a mixture of corner and edge-sharing STi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1759491
title: Materials Data on HgHC3NCl3 by Materials Project

description: HgCCl3HC2N crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight aziridine molecules and two HgCCl3 ribbons oriented in the (1, 0, 1) direction. In each HgCCl3 ribbon, there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.56–3.30 Å. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.49 Å) and two longer (2.66 Å) Hg–Cl bond lengths. C+1.33+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one C+1.33+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms.
DOI: 10.17188/1759492
title: Materials Data on CaC2 by Materials Project

description: CaC2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten C1- atoms. There are a spread of Ca–C bond distances ranging from 2.64–2.67 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a 8-coordinate geometry to six equivalent Ca2+ and two equivalent C1- atoms. Both C–C bond lengths are 1.55 Å. In the second C1- site, C1- is bonded in a 3-coordinate geometry to four equivalent Ca2+ and three C1- atoms. The C–C bond length is 1.46 Å.
DOI: 10.17188/1759493
title: Materials Data on RbMnP3HO10 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: 10.17188/1759494
title: Materials Data on Cd(NO3)2 by Materials Project

description: Cd(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four cadmium hydroxide (cd(oh)2) molecules and eight nitrous acid molecules.
DOI: 10.17188/1759495
title: Materials Data on Pr3CBr5 by Materials Project

description: Pr3CBr5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two equivalent C4- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, edges with three equivalent PrCBr5 octahedra, edges with two equivalent PrC2Br5 pentagonal bipyramids, and faces with two equivalent PrC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.62 Å) and one longer (2.64 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.97–3.23 Å. In the second Pr3+ site, Pr3+ is bonded to two equivalent C4- and five Br1- atoms to form PrC2Br5 pentagonal bipyramids that share corners with two equivalent PrC2Br5 pentagonal bipyramids, edges with three equivalent PrCBr5 octahedra, edges with two equivalent PrC2Br5 pentagonal bipyramids, and faces with two equivalent PrC2Br5 pentagonal bipyramids. There are one shorter (2.63 Å) and one longer (2.65 Å) Pr–C bond lengths. There are three shorter (2.97 Å) and two longer (3.22 Å) Pr–Br bond lengths. In the third Pr3+ site, Pr3+ is bonded to one C4- and five Br1- atoms to form PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, an edgeedge with one PrCBr5 octahedra, and edges with six PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Br bond distances ranging from 2.90–3.20 Å. C4- is bonded in a 6-coordinate geometry to five Pr3+ and one C4- atom. The C–C bond length is 1.41 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms.
DOI: 10.17188/1759496
title: Materials Data on K3BrCl2 by Materials Project

description: K3BrCl2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent KBr3Cl3 octahedra and edges with twelve KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.31 Å. All K–Cl bond lengths are 3.21 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 3°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent BrK6 octahedra, corners with three equivalent ClK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1759497
title: Materials Data on Li2MnV3O8 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: 10.17188/1759498
title: Materials Data on Mg2Si3 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: 10.17188/1759499
title: Materials Data on Er2Fe4Si9 by Materials Project

description: Er2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Er–Fe bond lengths are 3.18 Å. There are a spread of Er–Si bond distances ranging from 2.85–3.16 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Er and seven Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.46 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Er, four equivalent Fe, and six Si atoms. There are three shorter (2.50 Å) and three longer (2.66 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to one Er, four equivalent Fe, and six Si atoms. There are three shorter (2.65 Å) and three longer (2.66 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to three equivalent Er, three equivalent Fe, and four Si atoms. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Er, three equivalent Fe, and three equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six equivalent Fe and eight Si atoms.
DOI: 10.17188/1759500
title: Materials Data on Na2FeO3 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: 10.17188/1759501
title: Materials Data on Tl6Si2O7 by Materials Project

description: Tl6Si2O7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.37–2.90 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.48–3.04 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Si–O bond lengths are 1.60 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Tl1+ and one Si4+ atom.
DOI: 10.17188/1759502
title: Materials Data on Li2FeNiO4 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: 10.17188/1759504
title: Materials Data on Co3Cu3(TeO6)2 by Materials Project

description: Co3Cu3(TeO6)2 is Hausmannite-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are four shorter (2.06 Å) and two longer (2.29 Å) Co–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Cu–O bond distances ranging from 1.94–2.37 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CuO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.97 Å) and three longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co+3.33+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co+3.33+, two equivalent Cu2+, and one Te4+ atom.
DOI: 10.17188/1759505
title: Materials Data on Cu(AgO)2 by Materials Project

description: Cu(AgO)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.27 Å) and two longer (2.66 Å) Ag–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded to four equivalent Ag1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OCu2Ag4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1759506
title: Materials Data on In2SnPb by Materials Project

description: In2PbSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two In2PbSn ribbons oriented in the (1, 0, 0) direction. In is bonded in a linear geometry to one Pb and one Sn atom. The In–Pb bond length is 2.82 Å. The In–Sn bond length is 2.74 Å. Pb is bonded in a linear geometry to two equivalent In atoms. Sn is bonded in a linear geometry to two equivalent In atoms.
DOI: 10.17188/1759507
title: Materials Data on RbMoPClO5 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: 10.17188/1759508
title: Materials Data on BaTe2Mo2(HO6)2 by Materials Project

description: BaMo2Te2O11(H2O) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.26 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.47 Å. In the second Mo6+ site, Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. There are two 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 0.98 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.75 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Mo6+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mo6+, and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom.
DOI: 10.17188/1759509
title: Materials Data on Li4Co5O12 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: 10.17188/1759510
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve equivalent MgMg7Cd5 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen equivalent MgMg7Cd5 cuboctahedra, faces with eight equivalent CdMg10Cd2 cuboctahedra, and faces with twelve equivalent MgMg7Cd5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.19 Å. Cd is bonded to ten equivalent Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve equivalent MgMg7Cd5 cuboctahedra, edges with eight equivalent MgMg7Cd5 cuboctahedra, edges with ten equivalent CdMg10Cd2 cuboctahedra, faces with four equivalent CdMg10Cd2 cuboctahedra, and faces with sixteen equivalent MgMg7Cd5 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.
DOI: 10.17188/1759512
title: Materials Data on Sr2FeSnO6 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: 10.17188/1759513
title: Materials Data on Be2PtAu by Materials Project

description: Be2PtAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2PtAu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Pt and one Au atom. The Be–Pt bond length is 2.06 Å. The Be–Au bond length is 2.20 Å. Pt is bonded in a linear geometry to two equivalent Be atoms. Au is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1759514
title: Materials Data on SrGaF5 by Materials Project

description: SrGaF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.55–2.85 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.86–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–F bond distances ranging from 1.90–1.98 Å. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.85–1.91 Å. In the fourth Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Ga–F bond distances ranging from 1.86–1.92 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Ga3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Ga3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Ga3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to two Ga3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Ga3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Ga3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms.
DOI: 10.17188/1759515
title: Materials Data on Rb2Mo(OF2)2 by Materials Project

description: Rb2MoO2F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.03 Å) and two longer (3.31 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.09 Å) and two longer (3.20 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.04–3.14 Å. Mo6+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mo–O bond lengths are 1.82 Å. There are a spread of Mo–F bond distances ranging from 1.94–2.00 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.