cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742642
title: Materials Data on BaYbCo4O7 by Materials Project

description: YbBaCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.45 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.31–2.37 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.91–2.04 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Co–O bond distances ranging from 1.94–2.02 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Co–O bond distances ranging from 1.85–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the second O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the third O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Co+2.25+ atoms to form corner-sharing OCo4 tetrahedra.
DOI: 10.17188/1742643
title: Materials Data on Li3CoSiBO7 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: 10.17188/1742645
title: Materials Data on LiNi2(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: 10.17188/1742646
title: Materials Data on TaCrO4 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: 10.17188/1742647
title: Materials Data on HfMg3 by Materials Project

description: Mg3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Hf atoms to form MgHf4Mg8 cuboctahedra that share corners with twelve equivalent MgHf4Mg8 cuboctahedra, edges with eight equivalent HfMg12 cuboctahedra, edges with sixteen equivalent MgHf4Mg8 cuboctahedra, faces with four equivalent HfMg12 cuboctahedra, and faces with fourteen equivalent MgHf4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.13 Å. All Mg–Hf bond lengths are 3.13 Å. Hf is bonded to twelve equivalent Mg atoms to form HfMg12 cuboctahedra that share corners with twelve equivalent HfMg12 cuboctahedra, edges with twenty-four equivalent MgHf4Mg8 cuboctahedra, faces with six equivalent HfMg12 cuboctahedra, and faces with twelve equivalent MgHf4Mg8 cuboctahedra.
DOI: 10.17188/1742648
title: Materials Data on CuSb6(SO8)2 by Materials Project

description: CuSb6O8(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuSb6O8(SO4)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Cu–O bond length. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.43 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.33 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.34 Å. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1742649
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1742650
title: Materials Data on Fe6O7F5 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: 10.17188/1742651
title: Materials Data on DyGaNi by Materials Project

description: DyNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to six equivalent Ni and six equivalent Ga atoms. There are a spread of Dy–Ni bond distances ranging from 2.77–3.17 Å. There are a spread of Dy–Ga bond distances ranging from 2.92–3.03 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.57 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ni atoms.
DOI: 10.17188/1742653
title: Materials Data on K3InF6 by Materials Project

description: K3InF6 is Orthorhombic Perovskite-like structured and crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.21 Å. In the second K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share faces with four equivalent KF6 octahedra and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.21 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six InF6 octahedra and a faceface with one KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–36°. All K–F bond lengths are 2.58 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.66 Å) and two longer (2.81 Å) K–F bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 36°. All In–F bond lengths are 2.11 Å. In the second In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All In–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom.
DOI: 10.17188/1742654
title: Materials Data on Mn(CO3)2 by Materials Project

description: Mn(CO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Mn(CO3)2 sheets oriented in the (0, 0, 1) direction. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.97–2.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one O2- atom.
DOI: 10.17188/1742656
title: Materials Data on Li4Cr(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: 10.17188/1742657
title: Materials Data on CsInH2(SeO4)2 by Materials Project

description: CsIn(SeO4)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one CsIn(SeO4)2 framework. In the CsIn(SeO4)2 framework, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.65 Å. In3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) In–O bond lengths. Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one In3+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se5+ atom.
DOI: 10.17188/1742658
title: Materials Data on MnTlCuSe2 by Materials Project

description: MnCuTlSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent MnSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.49 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Mn2+, two equivalent Cu1+, and four equivalent Tl1+ atoms.
DOI: 10.17188/1742659
title: Materials Data on Ba2NdInTe5 by Materials Project

description: Ba2NdInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Nd3+ is bonded to six Te2- atoms to form NdTe6 octahedra that share edges with two equivalent NdTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Nd–Te bond distances ranging from 3.08–3.38 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent NdTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.76–2.92 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Nd3+ atom to form TeBa4Nd square pyramids that share corners with two equivalent TeBa3Nd2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Nd2 trigonal bipyramids, edges with three equivalent TeBa3Nd2In octahedra, edges with four TeBa4Nd square pyramids, and edges with three equivalent TeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted TeBa3Nd2 trigonal bipyramids that share corners with two equivalent TeBa3Nd2In octahedra, corners with six TeBa4Nd square pyramids, edges with three equivalent TeBa3Nd2In octahedra, edges with four TeBa4Nd square pyramids, and edges with two equivalent TeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Nd3+, and one In3+ atom to form distorted TeBa3Nd2In octahedra that share corners with six TeBa4Nd square pyramids, corners with two equivalent TeBa3Nd2 trigonal bipyramids, edges with two equivalent TeBa3Nd2In octahedra, edges with three equivalent TeBa4Nd square pyramids, edges with three equivalent TeBa3Nd2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Nd2In octahedra, corners with four equivalent TeBa4Nd square pyramids, corners with four equivalent TeBa3Nd2 trigonal bipyramids, edges with four TeBa4Nd square pyramids, an edgeedge with one TeBa3Nd2 trigonal bipyramid, and a faceface with one TeBa3Nd2In octahedra. The corner-sharing octahedra tilt angles range from 41–64°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ba2+, one Nd3+, and two equivalent In3+ atoms.
DOI: 10.17188/1742660
title: Materials Data on CoBi2SO7 by Materials Project

description: CoBi2SO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.28 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co2+ and three Bi3+ atoms to form distorted OCoBi3 tetrahedra that share corners with four OCoBi3 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded to one Co2+ and three Bi3+ atoms to form OCoBi3 tetrahedra that share corners with four OCoBi3 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Bi3+ atoms to form distorted OCo2Bi2 tetrahedra that share corners with four OCoBi3 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom.
DOI: 10.17188/1742661
title: Materials Data on Cs2FeOF5 by Materials Project

description: Cs2FeOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to ten F atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.48 Å. Fe is bonded in an octahedral geometry to one O and five F atoms. The Fe–O bond length is 2.10 Å. There is one shorter (1.91 Å) and four longer (1.95 Å) Fe–F bond length. O is bonded in a single-bond geometry to one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to four equivalent Cs and one Fe atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Fe atom. In the third F site, F is bonded in a single-bond geometry to four equivalent Cs and one Fe atom.
DOI: 10.17188/1742662
title: Materials Data on LaVSb3 by Materials Project

description: LaVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.41 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of edge, face, and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–Sb bond distances ranging from 2.73–2.76 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.67- atoms. There are two shorter (3.08 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one La3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.24 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent V5+, and one Sb+2.67- atom.
DOI: 10.17188/1742663
title: Materials Data on KPr(PO3)4 by Materials Project

description: KPr(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.25 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.56 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1742664
title: Materials Data on PrCO4 by Materials Project

description: PrCO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr4+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Pr4+ and one C4+ atom.
DOI: 10.17188/1742665
title: Materials Data on H16OsC4S4Br8N8O3 by Materials Project

description: OsBr6(CN2H4S)4O3Br2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight ac1nqwuv molecules, four hexabromoosmium molecules, and four trihydrate;dihydrobromide molecules.