cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751191
title: Materials Data on CaHgH16(BrO2)4 by Materials Project

description: Ca(H2O)8HgBr4 is Vulcanite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight Ca(H2O)8 clusters and eight HgBr4 clusters. In each Ca(H2O)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.60 Å. There are eight 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 0.98 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. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In each HgBr4 cluster, Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.70 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1751192
title: Materials Data on Mn5FeN4 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: 10.17188/1751193
title: Materials Data on Nd3I by Materials Project

description: Nd3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent I atoms to form a mixture of distorted edge and corner-sharing NdI4 cuboctahedra. All Nd–I bond lengths are 3.68 Å. In the second Nd site, Nd is bonded in a square co-planar geometry to four equivalent I atoms. All Nd–I bond lengths are 3.49 Å. I is bonded to twelve Nd atoms to form a mixture of edge, face, and corner-sharing INd12 cuboctahedra.
DOI: 10.17188/1751194
title: Materials Data on La(GaPd)2 by Materials Project

description: LaPd2Ga2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Pd and eight Ga atoms. There are four shorter (3.37 Å) and four longer (3.38 Å) La–Pd bond lengths. There are four shorter (3.36 Å) and four longer (3.40 Å) La–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Pd–Ga bond lengths are 2.55 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.57 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pd atoms. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.
DOI: 10.17188/1751195
title: Materials Data on Li2Mn3NiO8 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: 10.17188/1751197
title: Materials Data on Ca2MnSbO6 by Materials Project

description: Ca2MnSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mn3+, and one Sb5+ atom to form distorted corner-sharing OCa2MnSb tetrahedra.
DOI: 10.17188/1751199
title: Materials Data on LaGa4Fe9C by Materials Project

description: LaFe9Ga4C crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La is bonded in a distorted linear geometry to eight equivalent Fe, eight equivalent Ga, and two equivalent C atoms. All La–Fe bond lengths are 3.50 Å. All La–Ga bond lengths are 3.40 Å. Both La–C bond lengths are 2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with four equivalent FeLa2Ga4Fe6 cuboctahedra, corners with four equivalent CLa2Fe4 octahedra, and faces with eight equivalent FeLa2Ga4Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 30°. There are four shorter (2.39 Å) and four longer (2.47 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Fe, four equivalent Ga, and one C atom. Both Fe–Fe bond lengths are 2.54 Å. There are two shorter (2.55 Å) and two longer (2.66 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded to two equivalent La, six Fe, and four equivalent Ga atoms to form distorted FeLa2Ga4Fe6 cuboctahedra that share corners with eight FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga4Fe6 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with seven FeGa4Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 75°. There are two shorter (2.52 Å) and one longer (2.56 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.52–2.58 Å. Ga is bonded in a 12-coordinate geometry to two equivalent La, nine Fe, and one Ga atom. The Ga–Ga bond length is 2.84 Å. C is bonded to two equivalent La and four equivalent Fe atoms to form distorted CLa2Fe4 octahedra that share corners with twelve FeLa2Ga4Fe6 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, and edges with eight equivalent FeLa2Ga4Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1751200
title: Materials Data on KRuN2 by Materials Project

description: KRuN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.46 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ru–N bond length. In the second Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. There are a spread of Ru–N bond distances ranging from 1.87–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ru5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Ru5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Ru5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1751201
title: Materials Data on Y6Mn(SiS7)2 by Materials Project

description: Y6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.07 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–2.98 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.55 Å) and three longer (2.56 Å) Mn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.
DOI: 10.17188/1751202
title: Materials Data on Ho2AgHg by Materials Project

description: Ho2AgHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Hg atoms. All Ho–Ag bond lengths are 3.17 Å. All Ho–Hg bond lengths are 3.17 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1751203
title: Materials Data on Mn3(CoN)8 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: 10.17188/1751204
title: Materials Data on LiVP2HO8 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: 10.17188/1751205
title: Materials Data on SbPdO3 by Materials Project

description: PdSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent O atoms to form distorted PdO12 cuboctahedra that share corners with twelve equivalent PdO12 cuboctahedra, faces with six equivalent PdO12 cuboctahedra, and faces with eight equivalent SbO6 octahedra. All Pd–O bond lengths are 2.82 Å. Sb is bonded to six equivalent O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent PdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.00 Å. O is bonded in a linear geometry to four equivalent Pd and two equivalent Sb atoms.
DOI: 10.17188/1751206
title: Materials Data on Ba3LuIrRuO9 by Materials Project

description: Ba3LuRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent LuO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent LuO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–3.09 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent LuO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–2.99 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.16 Å) and three longer (2.19 Å) Lu–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.04 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.99 Å) and three longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Ir4+ atom. In the third O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1751207
title: Materials Data on LiNbFeO4 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: 10.17188/1751208
title: Materials Data on Nb3AlCr8 by Materials Project

description: Nb3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms. There are three shorter (3.00 Å) and one longer (3.01 Å) Nb–Nb bond lengths. There are three shorter (2.86 Å) and nine longer (2.87 Å) Nb–Cr bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Cr, and one Al atom. There are a spread of Nb–Cr bond distances ranging from 2.85–2.91 Å. The Nb–Al bond length is 2.95 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Cr, and three equivalent Al atoms. There are a spread of Nb–Cr bond distances ranging from 2.82–2.87 Å. All Nb–Al bond lengths are 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to four Nb, six Cr, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing CrNb4Al2Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.43–2.45 Å. Both Cr–Al bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to five Nb, six Cr, and one Al atom to form a mixture of edge, face, and corner-sharing CrNb5AlCr6 cuboctahedra. There are three shorter (2.43 Å) and three longer (2.45 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.84 Å. In the third Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Al atoms to form CrNb3Al3Cr6 cuboctahedra that share corners with eighteen CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb3Al3Cr6 cuboctahedra, and faces with eighteen CrNb4Al2Cr6 cuboctahedra. All Cr–Al bond lengths are 2.86 Å. In the fourth Cr site, Cr is bonded to six Nb and six Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with eighteen CrNb4Al2Cr6 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with eighteen CrNb4Al2Cr6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Nb and twelve Cr atoms.
DOI: 10.17188/1751209
title: Materials Data on CrPtBr4N5Cl by Materials Project

description: CrN5ClPtBr4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four platinum(iv) bromide molecules and four CrN5Cl clusters. In each CrN5Cl cluster, Cr6+ is bonded in a 4-coordinate geometry to three N+1.40- and one Cl1- atom. There is two shorter (1.62 Å) and one longer (2.19 Å) Cr–N bond length. The Cr–Cl bond length is 2.15 Å. There are three inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Cr6+ atom. In the second N+1.40- site, N+1.40- is bonded in a T-shaped geometry to one Cr6+ and two equivalent N+1.40- atoms. Both N–N bond lengths are 1.21 Å. In the third N+1.40- site, N+1.40- is bonded in a 1-coordinate geometry to one N+1.40- atom. Cl1- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1751210
title: Materials Data on MgZnNi2 by Materials Project

description: MgNi2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgNi2Zn ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to two equivalent Ni atoms. Both Mg–Ni bond lengths are 2.45 Å. Ni is bonded in a linear geometry to one Mg and one Zn atom. The Ni–Zn bond length is 2.33 Å. Zn is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1751211
title: Materials Data on Nd2Co3Ge5 by Materials Project

description: Nd2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Nd–Ge bond distances ranging from 2.93–3.28 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.44 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.43–2.79 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Co and four Ge atoms. There are two shorter (2.68 Å) and two longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd, three Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, three Co, and two Ge atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Co atoms.
DOI: 10.17188/1751212
title: Materials Data on Sm3TaO7 by Materials Project

description: Sm3TaO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.58 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.36 Å) Sm–O bond lengths. Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.14 Å) and four longer (2.23 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to three Sm3+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OSm3Ta tetrahedra. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1751213
title: Materials Data on Pr2Cu2O5 by Materials Project

description: Pr2Cu2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–3.08 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Cu2+ atoms to form distorted edge-sharing OPr4Cu2 octahedra.