cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686413
title: Materials Data on Nb4Co(CS2)2 by Materials Project

description: Nb4Co(CS2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent CoS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are one shorter (2.21 Å) and two longer (2.26 Å) Nb–C bond lengths. There are two shorter (2.53 Å) and one longer (2.59 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent CoS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are two shorter (2.23 Å) and one longer (2.26 Å) Nb–C bond lengths. There are one shorter (2.53 Å) and two longer (2.58 Å) Nb–S bond lengths. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.31 Å) and four longer (2.33 Å) Co–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SNb3Co trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SNb3Co trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SNb3Co trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Co2+ atom to form distorted SNb3Co trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SNb3Co trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°.
DOI: 10.17188/1686415
title: Materials Data on Zn3P2(HO2)4 by Materials Project

description: Zn3P2(HO4)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Zn3P2(HO4)2 framework. In the Zn3P2(HO4)2 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted linear geometry to two equivalent H and two equivalent O2- atoms. Both Zn–H bond lengths are 1.93 Å. Both Zn–O bond lengths are 1.90 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. H is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1686416
title: Materials Data on Ag6Sn3(S5N)2 by Materials Project

description: Ag6Sn3(NS5)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.36 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with five SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.51–2.66 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.58 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent AgS4 trigonal pyramids. There are two shorter (2.45 Å) and two longer (2.46 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.77 Å. N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SAg3Sn tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SAg3Sn tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one Sn4+ atom to form distorted corner-sharing SAg3Sn tetrahedra. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ag1+, one Sn4+, and one N1+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1686417
title: Materials Data on TlW2(Cl3O)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: 10.17188/1686418
title: Materials Data on Ba2LiTl by Materials Project

description: LiBa2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiBa2Tl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ba atoms. Both Li–Ba bond lengths are 3.61 Å. Ba is bonded in a linear geometry to one Li and one Tl atom. The Ba–Tl bond length is 3.33 Å. Tl is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1686419
title: Materials Data on Cs2KNdI6 by Materials Project

description: Cs2KNdI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent NdI6 octahedra. All Cs–I bond lengths are 4.60 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent NdI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.39 Å. Nd3+ is bonded to six equivalent I1- atoms to form NdI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–I bond lengths are 3.11 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Nd3+ atom.
DOI: 10.17188/1686420
title: Materials Data on Li8CoO5F 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: 10.17188/1686421
title: Materials Data on Dy3(Al3Os)4 by Materials Project

description: Dy3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Dy–Os bond lengths are 3.37 Å. There are a spread of Dy–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are four shorter (2.56 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Dy and two equivalent Os atoms.
DOI: 10.17188/1686422
title: Materials Data on TbFeSi2 by Materials Project

description: TbFeSi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine Si atoms. There are two shorter (3.10 Å) and one longer (3.17 Å) Tb–Fe bond lengths. There are a spread of Tb–Si bond distances ranging from 2.89–3.20 Å. Fe is bonded in a 5-coordinate geometry to three equivalent Tb and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.33 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tb, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Tb, four equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å.
DOI: 10.17188/1686423
title: Materials Data on Zn3(PO6)2 by Materials Project

description: Zn3(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.16 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Zn atom. In the sixth O site, O is bonded in a single-bond geometry to one Zn atom.
DOI: 10.17188/1686424
title: Materials Data on Sm2Mn17C2 by Materials Project

description: Sm2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to nine Mn and two equivalent C atoms. There are a spread of Sm–Mn bond distances ranging from 3.00–3.42 Å. Both Sm–C bond lengths are 2.53 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Sm and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.34–2.70 Å. In the second Mn site, Mn is bonded to two equivalent Sm and ten Mn atoms to form distorted MnSm2Mn10 cuboctahedra that share corners with four MnSm2Mn10 cuboctahedra, corners with four equivalent CSm2Mn4 octahedra, edges with three MnSm2Mn10 cuboctahedra, edges with two equivalent CSm2Mn4 octahedra, and faces with three MnSm2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Mn–Mn bond distances ranging from 2.41–2.68 Å. In the third Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.41–2.58 Å. The Mn–C bond length is 1.89 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.42–2.68 Å. The Mn–C bond length is 1.90 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Sm and nine Mn atoms. Both Mn–Mn bond lengths are 2.44 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Sm and ten Mn atoms. In the seventh Mn site, Mn is bonded to two equivalent Sm and ten Mn atoms to form distorted MnSm2Mn10 cuboctahedra that share corners with four MnSm2Mn10 cuboctahedra, corners with two equivalent CSm2Mn4 octahedra, edges with two equivalent MnSm2Mn10 cuboctahedra, faces with four MnSm2Mn10 cuboctahedra, and faces with two equivalent CSm2Mn4 octahedra. The corner-sharing octahedral tilt angles are 48°. C is bonded to two equivalent Sm and four Mn atoms to form CSm2Mn4 octahedra that share corners with six MnSm2Mn10 cuboctahedra, corners with two equivalent CSm2Mn4 octahedra, edges with two equivalent MnSm2Mn10 cuboctahedra, and faces with two equivalent MnSm2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.
DOI: 10.17188/1686426
title: Materials Data on YbNdAu2 by Materials Project

description: YbNdAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Yb–Au bond lengths are 3.16 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Nd–Au bond lengths are 3.16 Å. Au is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Nd atoms.
DOI: 10.17188/1686428
title: Materials Data on NbO2 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: 10.17188/1686429
title: Materials Data on Li2Mn2P2O9 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: 10.17188/1686430
title: Materials Data on Cr3(W10C3)2 by Materials Project

description: Cr3(W10C3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to one Cr and two equivalent C atoms. The W–Cr bond length is 2.75 Å. Both W–C bond lengths are 2.33 Å. In the second W site, W is bonded to one Cr and three equivalent C atoms to form a mixture of edge and corner-sharing WCrC3 tetrahedra. The W–Cr bond length is 2.63 Å. All W–C bond lengths are 2.29 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent W atoms. In the second Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent W atoms. C is bonded in a 8-coordinate geometry to eight W atoms.
DOI: 10.17188/1686431
title: Materials Data on LaPrCr2O6 by Materials Project

description: PrLaCr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.79 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OPr2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+, two equivalent La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, one La3+, and two equivalent Cr3+ atoms.
DOI: 10.17188/1686432
title: Materials Data on Tb3(AlNi3)2 by Materials Project

description: Tb3Ni6Al2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.80 Å) and four longer (3.00 Å) Tb–Ni bond lengths. All Tb–Al bond lengths are 3.19 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Tb, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.58 Å. Both Ni–Al bond lengths are 2.47 Å. Al is bonded to six equivalent Tb and six equivalent Ni atoms to form a mixture of distorted corner and face-sharing AlTb6Ni6 cuboctahedra.
DOI: 10.17188/1686433
title: Materials Data on CaBr by Materials Project

description: CaBr is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Ca–Br bond lengths are 3.13 Å. Br is bonded to six equivalent Ca atoms to form a mixture of distorted corner, edge, and face-sharing BrCa6 pentagonal pyramids.
DOI: 10.17188/1686434
title: Materials Data on CePd2 by Materials Project

description: CePd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to eight equivalent Pd atoms to form distorted edge-sharing CePd8 hexagonal bipyramids. All Ce–Pd bond lengths are 2.93 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.80 Å.
DOI: 10.17188/1686436
title: Materials Data on CsCrI3 by Materials Project

description: CsCrI3 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CsCrI3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded to seven I1- atoms to form a mixture of distorted edge and face-sharing CsI7 hexagonal pyramids. There are a spread of Cs–I bond distances ranging from 3.87–4.13 Å. Cr2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cr–I bond lengths are 2.66 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cs1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1686437
title: Materials Data on La4As2S5O4 by Materials Project

description: La4As2S5O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to one S2- and four O2- atoms. The La–S bond length is 3.44 Å. There are a spread of La–O bond distances ranging from 2.39–2.45 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.43 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to one S2- and four O2- atoms. The La–S bond length is 3.42 Å. There are a spread of La–O bond distances ranging from 2.39–2.44 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.44 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four S2- atoms to form corner-sharing AsS4 tetrahedra. There are a spread of As–S bond distances ranging from 2.27–2.72 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.33 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one As3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one As3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+ and three As3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1686438
title: Materials Data on Ca2MgN2 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: 10.17188/1686439
title: Materials Data on Li2Cr3FeO8 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: 10.17188/1686440
title: Materials Data on PrCuO3 by Materials Project

description: PrCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr4+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Pr–O bond lengths are 2.72 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr4+ and two equivalent Cu2+ atoms.