cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732439
title: Materials Data on CsTh2(PO4)3 by Materials Project

description: CsTh2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.58 Å. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.66 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom.
DOI: 10.17188/1732440
title: Materials Data on Co9Te5(PbO5)6 by Materials Project

description: Co9Te5(PbO5)6 is Marcasite-derived structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Co+3.11+ sites. In the first Co+3.11+ site, Co+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.29 Å) Co–O bond lengths. In the second Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. In the third Co+3.11+ site, Co+3.11+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent TeO6 octahedra. All Co–O bond lengths are 2.13 Å. In the fourth Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.43 Å) and two longer (2.47 Å) Pb–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.95 Å) and three longer (2.03 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with five CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Co+3.11+, two Pb2+, and one Te4+ atom.
DOI: 10.17188/1732441
title: Materials Data on Li11V12(OF)24 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: 10.17188/1732442
title: Materials Data on Fe2H10Cl6O5 by Materials Project

description: FeCl4FeCl2(H2O)4H2O is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four 13478-10-9 molecules, four tetrachloroiron molecules, and four water molecules.
DOI: 10.17188/1732443
title: Materials Data on Li(NiO2)2 by Materials Project

description: LiNi2O4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three nickel dihydroxide molecules and one Li2NiO2 cluster. In the Li2NiO2 cluster, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 1.35 Å. Ni+3.50+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.41 Å. O2- is bonded in a distorted L-shaped geometry to one Li1+ and one Ni+3.50+ atom.
DOI: 10.17188/1732444
title: Materials Data on CoMo8H36C8(NO16)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: 10.17188/1732445
title: Materials Data on Li3Fe4(BO3)4 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: 10.17188/1732446
title: Materials Data on La2CoNiO6 by Materials Project

description: La2CoNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Co–O bond lengths are 1.90 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ni–O bond lengths are 2.05 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Co4+, and one Ni2+ atom.
DOI: 10.17188/1732447
title: Materials Data on BaSr2UO6 by Materials Project

description: BaSr2UO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Sr–O bond distances ranging from 2.49–2.53 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.09 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of U–O bond distances ranging from 2.09–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Sr2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Sr2+, and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ba2+, two Sr2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom.
DOI: 10.17188/1732448
title: Materials Data on Mn2Cd9N8 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: 10.17188/1732449
title: Materials Data on Ti2GaTc by Materials Project

description: Ti2TcGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2TcGa ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Tc and one Ga atom. The Ti–Tc bond length is 2.11 Å. The Ti–Ga bond length is 2.69 Å. Tc is bonded in a linear geometry to two equivalent Ti atoms. Ga is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1732450
title: Materials Data on Li2FePCO7 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: 10.17188/1732451
title: Materials Data on Sr2MgHg by Materials Project

description: Sr2MgHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2MgHg ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Mg and one Hg atom. The Sr–Mg bond length is 3.82 Å. The Sr–Hg bond length is 3.63 Å. Mg is bonded in a linear geometry to two equivalent Sr atoms. Hg is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1732452
title: Materials Data on Bi4I3Br by Materials Project

description: Bi(BiI)2BiIBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four bismuth molecules; four BiI ribbons oriented in the (1, 0, 0) direction; and four BiIBr ribbons oriented in the (1, 0, 0) direction. In each BiI ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. All Bi–I bond lengths are 3.13 Å. In the second Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to three Bi1+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiIBr ribbon, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.13 Å. Both Bi–Br bond lengths are 2.96 Å. I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.
DOI: 10.17188/1732453
title: Materials Data on GaFe3 by Materials Project

description: Fe3Ga is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two 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 GaFe12 cuboctahedra, corners with fourteen FeGa4Fe8 cuboctahedra, edges with six equivalent GaFe12 cuboctahedra, edges with twelve FeGa4Fe8 cuboctahedra, faces with four equivalent GaFe12 cuboctahedra, and faces with sixteen FeGa4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. There are two shorter (2.58 Å) and two longer (2.61 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with four equivalent GaFe12 cuboctahedra, corners with fourteen FeGa4Fe8 cuboctahedra, edges with six equivalent GaFe12 cuboctahedra, edges with twelve FeGa4Fe8 cuboctahedra, faces with four equivalent GaFe12 cuboctahedra, and faces with sixteen FeGa4Fe8 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.69 Å) Fe–Fe bond lengths. There are two shorter (2.58 Å) and two longer (2.61 Å) Fe–Ga bond lengths. Ga is bonded to twelve Fe atoms to form GaFe12 cuboctahedra that share corners with six equivalent GaFe12 cuboctahedra, corners with twelve FeGa4Fe8 cuboctahedra, edges with eighteen FeGa4Fe8 cuboctahedra, faces with eight equivalent GaFe12 cuboctahedra, and faces with twelve FeGa4Fe8 cuboctahedra.
DOI: 10.17188/1732454
title: Materials Data on Co(BMo)3 by Materials Project

description: Co(MoB)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.53 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.35–2.50 Å. Co2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Mo+2.33+, two equivalent Co2+, and one B3- atom. The B–B bond length is 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Mo+2.33+ and two equivalent B3- atoms.
DOI: 10.17188/1732455
title: Materials Data on NiSb2H12(O3F4)2 by Materials Project

description: Ni(H2O)6(SbF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two nsvfpfuroxfzjs-uhfffaoysa-n molecules and two SbF4 ribbons oriented in the (0, 0, 1) direction. In each SbF4 ribbon, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.68 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1732456
title: Materials Data on Er2InAg by Materials Project

description: Er2AgIn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Er–Ag bond lengths are 3.12 Å. All Er–In bond lengths are 3.25 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1732457
title: Materials Data on NaTm(Pd3O4)2 by Materials Project

description: NaTm(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.63 Å. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Tm–O bond lengths are 2.40 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Na1+, one Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Na1+, one Tm3+, and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing ONaTmPd3 trigonal bipyramids.
DOI: 10.17188/1732458
title: Materials Data on Nd2CoNiO6 by Materials Project

description: Nd2CoNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.72 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Ni–O bond distances ranging from 2.00–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Co4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Co4+, and one Ni2+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Co4+, and one Ni2+ atom to form distorted corner-sharing ONd2CoNi tetrahedra.
DOI: 10.17188/1732459
title: Materials Data on Dy2TiCuO6 by Materials Project

description: Dy2TiCuO6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.57 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is two shorter (1.87 Å) and three longer (2.10 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are two shorter (1.92 Å) and three longer (2.10 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Dy3+ and one Cu2+ atom to form ODy3Cu tetrahedra that share corners with seven equivalent ODy3Cu tetrahedra and edges with three equivalent ODy2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and three equivalent Cu2+ atoms to form ODy2Cu3 trigonal bipyramids that share corners with six equivalent ODy2Cu3 trigonal bipyramids and edges with six equivalent ODy3Cu tetrahedra.
DOI: 10.17188/1732460
title: Materials Data on LiMn2(PO4)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: 10.17188/1732461
title: Materials Data on Li3FeSiBO7 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: 10.17188/1732463
title: Materials Data on LiV2(CO3)4 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: 10.17188/1732464
title: Materials Data on LiCoP2O7 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: 10.17188/1732465
title: Materials Data on Ho2MgSe4 by Materials Project

description: MgHo2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six HoSe6 octahedra and edges with three HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–Se bond distances ranging from 2.53–2.61 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ho–Se bond distances ranging from 2.82–2.90 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with eight HoSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent HoSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ho–Se bond distances ranging from 2.83–2.92 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ho3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ho3+ atoms. In the third Se2- site, Se2- is bonded to one Mg2+ and three Ho3+ atoms to form distorted corner-sharing SeHo3Mg trigonal pyramids.
DOI: 10.17188/1732466
title: Materials Data on Pr(ClO)3 by Materials Project

description: PrOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two PrOCl3 sheets oriented in the (0, 0, 1) direction. In each PrOCl3 sheet, Pr is bonded in a 6-coordinate geometry to two equivalent O and four equivalent Cl atoms. There are one shorter (2.34 Å) and one longer (2.40 Å) Pr–O bond lengths. There are two shorter (2.84 Å) and two longer (2.85 Å) Pr–Cl bond lengths. O is bonded in a trigonal planar geometry to two equivalent Pr and one Cl atom. The O–Cl bond length is 1.69 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Pr atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.