cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285758
title: Materials Data on BaYb2(MoO4)4 by Materials Project

description: BaYb2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.24 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.51 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Yb3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Yb3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Mo6+ atom.
DOI: 10.17188/1285759
title: Materials Data on CuO2 (SG:69) 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: 10.17188/1285760
title: Materials Data on Ca3MnCoO6 (SG:167) 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: 10.17188/1285761
title: Materials Data on Fe2C9(O4F)2 by Materials Project

description: (Fe(CO)3)2(CO)2CF2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two difluoromethane molecules, four formaldehyde molecules, and four Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.80 Å) and one longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1285762
title: Materials Data on Na6U2Mo4O21 (SG: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: 10.17188/1285764
title: Materials Data on Sr5V3O12F (SG:176) 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: 10.17188/1285765
title: Materials Data on KMnO4 by Materials Project

description: KMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. All Mn–O bond lengths are 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mn7+ atom.
DOI: 10.17188/1285767
title: Materials Data on K6U2Mo4O21 (SG: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: 10.17188/1285768
title: Materials Data on Cu8O by Materials Project

description: Cu8O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a single-bond geometry to six Cu and one O atom. There are a spread of Cu–Cu bond distances ranging from 2.66–2.74 Å. The Cu–O bond length is 1.85 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with four equivalent CuCu12 cuboctahedra, corners with two equivalent OCu4 tetrahedra, edges with twelve CuCu12 cuboctahedra, edges with two equivalent OCu4 tetrahedra, and faces with eight CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.79 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve equivalent CuCu12 cuboctahedra, edges with twelve CuCu12 cuboctahedra, edges with three equivalent OCu4 tetrahedra, and faces with six CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.84 Å. In the fourth Cu site, Cu is bonded in a single-bond geometry to six Cu and one O atom. The Cu–O bond length is 1.90 Å. O is bonded to four Cu atoms to form OCu4 tetrahedra that share corners with four equivalent CuCu12 cuboctahedra and edges with ten CuCu12 cuboctahedra.
DOI: 10.17188/1285769
title: Materials Data on Hg2Mo2O7 (SG:15) 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: 10.17188/1285771
title: Materials Data on U(WO4)2 by Materials Project

description: U(WO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.46 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one W6+ atom.
DOI: 10.17188/1285772
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with seven equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.77 Å) and one longer (1.81 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with seven equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra.
DOI: 10.17188/1285773
title: Materials Data on K2Cr2O7 by Materials Project

description: K2Cr2O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two K2Cr2O7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.17 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.77 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom.
DOI: 10.17188/1285774
title: Materials Data on CaTiSiO5 by Materials Project

description: CaTiSiO5 is Antimony trioxide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.11 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ti4+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Si4+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Ti4+, and one Si4+ atom.
DOI: 10.17188/1285775
title: Materials Data on V2Re2O11 by Materials Project

description: V2Re2O11 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two V2Re2O11 sheets oriented in the (0, 0, 1) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form distorted VO4 trigonal pyramids that share a cornercorner with one VO4 tetrahedra and corners with three ReO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three ReO5 trigonal bipyramids and a cornercorner with one VO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to five O2- atoms to form distorted ReO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, a cornercorner with one ReO5 trigonal bipyramid, and corners with two equivalent VO4 trigonal pyramids. There are a spread of Re–O bond distances ranging from 1.74–2.17 Å. In the second Re6+ site, Re6+ is bonded to five O2- atoms to form distorted ReO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra, a cornercorner with one ReO5 trigonal bipyramid, and a cornercorner with one VO4 trigonal pyramid. There are a spread of Re–O bond distances ranging from 1.71–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Re6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Re6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one Re6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom.
DOI: 10.17188/1285783
title: Materials Data on Ni5Te4(BrO6)2 by Materials Project

description: Ni5(TeO3)4Br2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ni5(TeO3)4Br2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three NiO6 octahedra, an edgeedge with one NiO6 octahedra, and a faceface with one NiBrO5 octahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Ni–O bond distances ranging from 2.04–2.27 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- and one Br1- atom to form a mixture of distorted face and corner-sharing NiBrO5 octahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. The Ni–Br bond length is 2.60 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and faces with two equivalent NiBrO5 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–O bond distances ranging from 2.02–2.35 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Ni2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONi3Te trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to three Ni2+ and one Te4+ atom to form a mixture of edge and corner-sharing ONi3Te tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one Te4+ atom. Br1- is bonded in a distorted single-bond geometry to one Ni2+ atom.
DOI: 10.17188/1285785
title: Materials Data on ZrTlCuS3 by Materials Project

description: ZrCuTlS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent ZrS6 octahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.61 Å) and two longer (2.62 Å) Zr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ZrS6 octahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Zr4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1285786
title: Materials Data on K5CeCo2(NO2)12 by Materials Project

description: K5CeCo2(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.99–3.14 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.84 Å. Co2+ is bonded in a distorted octahedral geometry to six equivalent N3+ atoms. All Co–N bond lengths are 1.95 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one N3+ atom.