cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684102
title: Materials Data on Ca5Mg by Materials Project

description: Ca5Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa3Mg3 cuboctahedra. All Ca–Ca bond lengths are 3.99 Å. All Ca–Mg bond lengths are 3.53 Å. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa3Mg3 cuboctahedra, edges with eighteen CaCa3Mg3 cuboctahedra, and faces with thirteen CaCa12 cuboctahedra. There are six shorter (3.82 Å) and three longer (3.96 Å) Ca–Ca bond lengths. In the third Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa3Mg3 cuboctahedra, edges with eighteen CaCa12 cuboctahedra, and faces with twenty CaCa3Mg3 cuboctahedra. All Ca–Ca bond lengths are 3.82 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.
DOI: 10.17188/1684103
title: Materials Data on Al8Zn3CoO16 by Materials Project

description: CoZn3Al8O16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Co–O bond lengths are 1.98 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–O bond lengths are 1.97 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with six AlO6 octahedra. All Al–O bond lengths are 1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five equivalent ZnO4 tetrahedra, and edges with six AlO6 octahedra. All Al–O bond lengths are 1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Zn tetrahedra. In the second O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form distorted OAl3Co tetrahedra that share corners with twelve OAl3Co tetrahedra and edges with three OAl3Zn tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Zn tetrahedra. The O–Zn bond length is 1.97 Å. In the fourth O2- site, O2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Zn tetrahedra. The O–Zn bond length is 1.98 Å.
DOI: 10.17188/1684104
title: Materials Data on Li2Ti3FeO8 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: 10.17188/1684106
title: Materials Data on In2GaN3 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: 10.17188/1684107
title: Materials Data on C3F2 by Materials Project

description: C(CF)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of ninety-six fluoromethane molecules and forty-eight methane molecules.
DOI: 10.17188/1684108
title: Materials Data on TbB2Os by Materials Project

description: TbOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Tb–B bond distances ranging from 2.63–2.95 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.24–2.29 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Tb3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.79 Å) and one longer (1.91 Å) B–B bond length.
DOI: 10.17188/1684109
title: Materials Data on Mo(HO2)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: 10.17188/1684110
title: Materials Data on GdInAu2 by Materials Project

description: Au2GdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Gd–Au bond lengths are 3.15 Å. Au is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent In atoms. All Au–In bond lengths are 3.15 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1684111
title: Materials Data on Sr3(NiN2)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: 10.17188/1684112
title: Materials Data on Mg2Cd(ClO2)6 by Materials Project

description: Mg2Cd(O2Cl)6 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Mg2Cd(O2Cl)6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.57 Å. In the second Mg site, Mg is bonded in a trigonal bipyramidal geometry to four O and one Cl atom. There are a spread of Mg–O bond distances ranging from 1.97–2.20 Å. The Mg–Cl bond length is 2.46 Å. Cd is bonded in a trigonal planar geometry to three Cl atoms. There are a spread of Cd–Cl bond distances ranging from 2.37–2.50 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.60 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.55 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.56 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.54 Å. In the ninth O site, O is bonded in a linear geometry to one Mg and one Cl atom. The O–Cl bond length is 1.52 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Mg and one Cd atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Cd atom.
DOI: 10.17188/1684113
title: Materials Data on SbNClF3 by Materials Project

description: N2(SbClF3)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight ammonia molecules and two SbClF3 sheets oriented in the (0, 0, 1) direction. In each SbClF3 sheet, Sb3+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. There are one shorter (2.67 Å) and one longer (2.79 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. Cl1- is bonded in a 8-coordinate geometry to two equivalent Sb3+ and six F1- atoms. There are a spread of Cl–F bond distances ranging from 2.94–3.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and two equivalent Cl1- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and three equivalent Cl1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Cl1- atom.
DOI: 10.17188/1684114
title: Materials Data on Eu2Ni3Sb4 by Materials Project

description: Eu2Ni3Sb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to nine Sb3- atoms. There are a spread of Eu–Sb bond distances ranging from 3.41–3.70 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.52 Å. In the second Ni2+ site, Ni2+ is bonded to four equivalent Sb3- atoms to form distorted corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.45 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 2-coordinate geometry to five equivalent Eu3+, two equivalent Ni2+, and one Sb3- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Eu3+, four equivalent Ni2+, and one Sb3- atom.
DOI: 10.17188/1684115
title: Materials Data on PdSeS by Materials Project

description: PdSSe crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two PdSSe sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pd–Se bond lengths are 2.46 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Pd–S bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pd4+ and one S2- atom. The Se–S bond length is 2.27 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pd4+ and one Se2- atom.
DOI: 10.17188/1684116
title: Materials Data on Ag6HgNO11 by Materials Project

description: Ag6HgNO11 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded in a 4-coordinate geometry to five O2- atoms. There are four shorter (2.11 Å) and one longer (2.71 Å) Ag–O bond lengths. In the second Ag+2.50+ site, Ag+2.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Ag–O bond lengths. In the third Ag+2.50+ site, Ag+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.13–2.72 Å. Hg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.49 Å) Hg–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ag+2.50+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OAg3Hg tetrahedra. In the second O2- site, O2- is bonded to three Ag+2.50+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OAg3Hg tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+2.50+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ag+2.50+ and one N5+ atom.
DOI: 10.17188/1684117
title: Materials Data on Li8Fe7O15 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: 10.17188/1684118
title: Materials Data on GaN 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: 10.17188/1684120
title: Materials Data on SrMgF4 by Materials Project

description: SrMgF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.96 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 6–41°. There are a spread of Mg–F bond distances ranging from 1.97–2.04 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Mg2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Mg2+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1684121
title: Materials Data on YbTa(PbO3)2 by Materials Project

description: Pb2YbTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.23 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent TaO6 octahedra. All Pb–O bond lengths are 2.99 Å. O2- is bonded in a linear geometry to one Yb3+, one Ta5+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1684122
title: Materials Data on Mg(CoO2)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: 10.17188/1684123
title: Materials Data on TbSnPt by Materials Project

description: TbPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.05 Å) and one longer (3.06 Å) Tb–Pt bond lengths. There are two shorter (3.25 Å) and four longer (3.36 Å) Tb–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.80 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four Pt atoms.
DOI: 10.17188/1684124
title: Materials Data on Rb2YTlF6 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: 10.17188/1684125
title: Materials Data on ScBr2O7 by Materials Project

description: ScO7Br2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Sc is bonded to seven O atoms to form distorted edge-sharing ScO7 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 1.93–2.96 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.34 Å. In the second O site, O is bonded in a water-like geometry to two equivalent Sc atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.76 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sc, one O, and one Br atom. The O–Br bond length is 2.58 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.71 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two equivalent O atoms. In the second Br site, Br is bonded in a single-bond geometry to three O atoms.
DOI: 10.17188/1684127
title: Materials Data on H6CS(NO)3 by Materials Project

description: CN3H6SO3 crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of four guanidinium molecules and four sulfur trioxide molecules.
DOI: 10.17188/1684128
title: Materials Data on P2WO7 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: 10.17188/1684129
title: Materials Data on Dy2OsC2 by Materials Project

description: Dy2OsC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing DyC5 square pyramids. There are a spread of Dy–C bond distances ranging from 2.47–2.59 Å. In the second Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Dy–C bond distances ranging from 2.55–2.58 Å. Os2+ is bonded in a trigonal planar geometry to three C4- atoms. There is two shorter (1.94 Å) and one longer (1.99 Å) Os–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Dy3+ and two equivalent Os2+ atoms to form a mixture of corner and edge-sharing CDy4Os2 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. In the second C4- site, C4- is bonded to five Dy3+ and one Os2+ atom to form a mixture of corner and edge-sharing CDy5Os octahedra. The corner-sharing octahedra tilt angles range from 3–40°.
DOI: 10.17188/1684130
title: Materials Data on Ba2MnNbO6 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: 10.17188/1684131
title: Materials Data on Sc2CdGa by Materials Project

description: Sc2CdGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Ga atoms. All Sc–Cd bond lengths are 2.99 Å. All Sc–Ga bond lengths are 2.99 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1684132
title: Materials Data on LiMnVF6 by Materials Project

description: LiVMnF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent VF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Li–F bond distances ranging from 2.09–2.14 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is two shorter (1.97 Å) and four longer (1.99 Å) V–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–F bond distances ranging from 2.12–2.16 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom.
DOI: 10.17188/1684133
title: Materials Data on Li2MnO2F 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: 10.17188/1684134
title: Materials Data on ZrMoN3 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: 10.17188/1684135
title: Materials Data on PrS3(NO3)3 by Materials Project

description: (Pr(SO3)3)2(N2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one Pr(SO3)3 framework. In the Pr(SO3)3 framework, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.48 Å) and three longer (2.62 Å) Pr–O bond lengths. S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S+0.67+ atom.