cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296472
title: Materials Data on Li4CuSi2O7 by Materials Project

description: Li4CuSi2O7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with five SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with five LiO4 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with ten LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form distorted corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form distorted corner-sharing OLi2CuSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Si4+ atoms to form corner-sharing OLi2Si2 tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra.
DOI: 10.17188/1296473
title: Materials Data on FePO4 (SG:33) 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: 10.17188/1296474
title: Materials Data on Li3V3P8O29 (SG:1) 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: 10.17188/1296476
title: Materials Data on Li3Mn(OF)2 (SG:65) 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: 10.17188/1296477
title: Materials Data on FePO4 (SG:7) 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: 10.17188/1296478
title: Materials Data on Li2Mn4O3F8 (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: 10.17188/1296479
title: Materials Data on V2Fe3Sb(PO4)6 (SG:146) 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: 10.17188/1296480
title: Materials Data on Li10V(SiO5)2 (SG:12) 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: 10.17188/1296481
title: Materials Data on Ba(WO3)6 by Materials Project

description: Ba(WO3)6 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 3.04 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent W+5.67+ atoms.
DOI: 10.17188/1296482
title: Materials Data on LiMn2O2F3 (SG:63) 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: 10.17188/1296483
title: Materials Data on Li11Ti4Mn12O32 (SG:5) 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: 10.17188/1296484
title: Materials Data on As2Ru by Materials Project

description: RuAs2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ru6+ is bonded to six equivalent As3- atoms to form RuAs6 octahedra that share corners with eight equivalent RuAs6 octahedra, corners with six equivalent AsAsRu3 tetrahedra, and edges with two equivalent RuAs6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.47 Å) and four longer (2.50 Å) Ru–As bond lengths. As3- is bonded to three equivalent Ru6+ and one As3- atom to form distorted AsAsRu3 tetrahedra that share corners with three equivalent RuAs6 octahedra, corners with thirteen equivalent AsAsRu3 tetrahedra, and an edgeedge with one AsAsRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°. The As–As bond length is 2.52 Å.
DOI: 10.17188/1296485
title: Materials Data on BaRhF6 by Materials Project

description: BaRhF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent RhF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (2.85 Å) and six longer (2.92 Å) Ba–F bond lengths. Rh4+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Rh–F bond lengths are 1.95 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Rh4+ atom.
DOI: 10.17188/1296490
title: Materials Data on SbOF by Materials Project

description: SbOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ 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 1.98–2.26 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (1.99 Å) and one longer (2.07 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.38 Å) Sb–F bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.30 Å) Sb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms.
DOI: 10.17188/1296491
title: Materials Data on KH(IO3)2 by Materials Project

description: KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.88 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1296493
title: Materials Data on RbCuSb2H2Se4O by Materials Project

description: RbCuSb2H2Se4O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+, five Se2-, and three equivalent O2- atoms. Both Rb–H bond lengths are 3.13 Å. There are a spread of Rb–Se bond distances ranging from 3.44–3.56 Å. There are one shorter (3.00 Å) and two longer (3.24 Å) Rb–O bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent SbSe5 square pyramids, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent SbSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent SbSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, an edgeedge with one SbSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sb–Se bond distances ranging from 2.63–2.97 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent SbSe6 octahedra, an edgeedge with one SbSe5 square pyramid, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–Se bond distances ranging from 2.62–3.34 Å. H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Rb1+, one Cu1+, and four Sb3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeRb2Sb3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+ and two equivalent Sb3+ atoms. O2- is bonded in a water-like geometry to three equivalent Rb1+ and two equivalent H1+ atoms.
DOI: 10.17188/1296495
title: Materials Data on NaMgH4SO6F by Materials Project

description: NaMgH4SO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent MgO4F2 octahedra, corners with three equivalent SO4 tetrahedra, and edges with two equivalent MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.35–2.63 Å. The Na–F bond length is 2.26 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with two equivalent MgO4F2 octahedra, corners with two equivalent NaO5F pentagonal pyramids, corners with two equivalent SO4 tetrahedra, and edges with two equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.10 Å) and two longer (2.11 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.96 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO4F2 octahedra and corners with three equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mg2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1296496
title: Materials Data on Sr5(IrO3)6 by Materials Project

description: Sr5(IrO3)6 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sr–O bond lengths are 3.27 Å. Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent IrO6 octahedra, and an edgeedge with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ir–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir+4.33+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to one Sr2+ and two equivalent Ir+4.33+ atoms.
DOI: 10.17188/1296497
title: Materials Data on Bi12Cl5O16 by Materials Project

description: (Bi3O4Cl)8Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one Bi3O4Cl framework. In the Bi3O4Cl framework, there are six inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.61 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.36 Å. Both Bi–Cl bond lengths are 3.13 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.72 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. Both Bi–Cl bond lengths are 3.32 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.29 Å. Both Bi–Cl bond lengths are 3.34 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.29 Å. Both Bi–Cl bond lengths are 3.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.08+ and one Cl1- atom. The O–Cl bond length is 3.16 Å. In the fourth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Bi+3.08+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi+3.08+ atoms.
DOI: 10.17188/1296499
title: Materials Data on Li7TiFe3(PO4)6 (SG:146) 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: 10.17188/1296501
title: Materials Data on V4OF11 (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