cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319543
title: Materials Data on MgTiF5 by Materials Project

description: MgTiF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to seven F1- atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra, edges with two equivalent TiF6 octahedra, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–35°. There are a spread of Mg–F bond distances ranging from 1.97–2.53 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with four equivalent MgF7 pentagonal bipyramids, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–F bond distances ranging from 1.91–2.06 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mg2+ and one Ti3+ atom.
DOI: 10.17188/1319544
title: Materials Data on ZnBiF5 by Materials Project

description: ZnBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five F1- atoms to form distorted ZnF5 trigonal bipyramids that share corners with six BiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–66°. There are a spread of Zn–F bond distances ranging from 1.94–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to five F1- atoms to form distorted ZnF5 trigonal bipyramids that share corners with six BiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Zn–F bond distances ranging from 1.93–2.43 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–F bond distances ranging from 2.24–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–F bond distances ranging from 2.25–2.36 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Zn2+ and two Bi3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Zn2+ and two Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Zn2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom.
DOI: 10.17188/1319545
title: Materials Data on CaCoF6 (SG:148) 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: 10.17188/1319546
title: Materials Data on CaNiF6 by Materials Project

description: CaNiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ca–F bond lengths are 2.28 Å. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ni–F bond lengths are 1.80 Å. F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ni4+ atom.
DOI: 10.17188/1319547
title: Materials Data on ZnWF6 (SG:148) 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: 10.17188/1319548
title: Materials Data on ZnSnF5 by Materials Project

description: ZnSnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to four F1- atoms to form ZnF4 tetrahedra that share corners with four equivalent SnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There is two shorter (1.92 Å) and two longer (1.99 Å) Zn–F bond length. Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with four equivalent ZnF4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.15 Å) and two longer (2.16 Å) Sn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn3+ atom.
DOI: 10.17188/1319549
title: Materials Data on ZnCoF6 (SG:148) 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: 10.17188/1319550
title: Materials Data on ZnFeF6 by Materials Project

description: FeZnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe is bonded to six equivalent F atoms to form FeF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Fe–F bond lengths are 1.91 Å. Zn is bonded to six equivalent F atoms to form ZnF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Zn–F bond lengths are 1.99 Å. F is bonded in a bent 150 degrees geometry to one Fe and one Zn atom.
DOI: 10.17188/1319551
title: Materials Data on MgSbF5 by Materials Project

description: MgSbF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five F1- atoms to form MgF5 trigonal bipyramids that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–63°. There are a spread of Mg–F bond distances ranging from 1.95–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to five F1- atoms to form MgF5 trigonal bipyramids that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Mg–F bond distances ranging from 1.95–2.13 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–F bond distances ranging from 2.16–2.34 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–F bond distances ranging from 2.16–2.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom.
DOI: 10.17188/1319552
title: Materials Data on CaWF6 by Materials Project

description: CaWF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent WF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ca–F bond lengths are 2.28 Å. W4+ is bonded to six equivalent F1- atoms to form WF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All W–F bond lengths are 2.02 Å. F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one W4+ atom.
DOI: 10.17188/1319553
title: Materials Data on CaMnF6 (SG:148) 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: 10.17188/1319554
title: Materials Data on MnZnF6 (SG:148) 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: 10.17188/1319555
title: Materials Data on CaVF6 by Materials Project

description: CaVF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Ca–F bond lengths are 2.28 Å. V4+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. All V–F bond lengths are 1.88 Å. F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one V4+ atom.
DOI: 10.17188/1319556
title: Materials Data on MgCoF6 (SG:148) 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: 10.17188/1319557
title: Materials Data on MgAgF5 by Materials Project

description: MgAgF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to five F1- atoms to form MgF5 trigonal bipyramids that share corners with six equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of Mg–F bond distances ranging from 1.93–2.00 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with six equivalent MgF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ag–F bond distances ranging from 1.96–2.40 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ag3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ag3+ atom.
DOI: 10.17188/1319558
title: Materials Data on MgMnO3 (SG:62) 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: 10.17188/1319559
title: Materials Data on MgFeF6 by Materials Project

description: MgFeF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg is bonded to six equivalent F atoms to form MgF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Mg–F bond lengths are 2.01 Å. Fe is bonded to six equivalent F atoms to form FeF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Fe–F bond lengths are 1.88 Å. F is bonded in a bent 150 degrees geometry to one Mg and one Fe atom.
DOI: 10.17188/1319560
title: Materials Data on MgNiF6 (SG:148) 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: 10.17188/1319561
title: Materials Data on MgMnF6 (SG:148) 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: 10.17188/1319562
title: Materials Data on MgWF6 by Materials Project

description: MgWF6 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 WF6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Mg–F bond lengths are 2.01 Å. W4+ is bonded to six equivalent F1- atoms to form WF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 28°. All W–F bond lengths are 2.02 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one W4+ atom.
DOI: 10.17188/1319563
title: Materials Data on MgSnF5 by Materials Project

description: MgSnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five F1- atoms to form distorted MgF5 trigonal bipyramids that share corners with six SnF6 octahedra. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Mg–F bond distances ranging from 1.94–2.31 Å. In the second Mg2+ site, Mg2+ is bonded to five F1- atoms to form distorted MgF5 trigonal bipyramids that share corners with six SnF6 octahedra. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Mg–F bond distances ranging from 1.94–2.28 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sn–F bond distances ranging from 2.13–2.24 Å. In the second Sn3+ site, Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sn–F bond distances ranging from 2.12–2.23 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sn3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sn3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sn3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sn3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sn3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sn3+ atom.
DOI: 10.17188/1319564
title: Materials Data on ZnCoO3 by Materials Project

description: CoZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is four shorter (1.88 Å) and two longer (1.94 Å) Co–O bond length. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.57 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1319565
title: Materials Data on ZnAgF5 by Materials Project

description: AgZnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one AgZnF5 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.13–2.45 Å. In the second Ag3+ site, Ag3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.70–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zn–F bond distances ranging from 1.50–2.15 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zn–F bond distances ranging from 1.51–2.16 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to one Ag3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to one Ag3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ag3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ag3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Ag3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ag3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ag3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ag3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ag3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ag3+ and one Zn2+ atom.
DOI: 10.17188/1319566
title: Materials Data on MgBiF5 by Materials Project

description: MgBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to one Bi3+ and four F1- atoms. The Mg–Bi bond length is 2.67 Å. There are a spread of Mg–F bond distances ranging from 1.42–2.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to one Bi3+ and four F1- atoms. The Mg–Bi bond length is 2.66 Å. There are a spread of Mg–F bond distances ranging from 1.49–2.17 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to two Mg2+ and eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.17–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Bi–F bond distances ranging from 1.75–2.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Bi3+ and one F1- atom. The F–F bond length is 2.04 Å. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to one Mg2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Bi3+ and one F1- atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and two Bi3+ atoms.
DOI: 10.17188/1319567
title: Materials Data on AlCoO3 by Materials Project

description: CoAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.87–2.01 Å. Al3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.88–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Co3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Co3+ and two equivalent Al3+ atoms to form distorted corner-sharing OAl2Co2 trigonal pyramids.
DOI: 10.17188/1319568
title: Materials Data on Mo2O5 by Materials Project

description: Mo2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mo5+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.82–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo5+ atoms.