cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740799
title: Materials Data on ZnNi4O5 by Materials Project

description: Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.11 Å) and three longer (2.12 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.12 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zn–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni2+ and three equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Ni2+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six equivalent Ni2+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1740800
title: Materials Data on Cs2HgCl4 by Materials Project

description: Cs2HgCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–4.14 Å. Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.50–2.56 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to three Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom.
DOI: 10.17188/1740802
title: Materials Data on Cs2Th(Si2O5)3 by Materials Project

description: Cs2Th(Si2O5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.34–3.77 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (3.27 Å) and three longer (3.47 Å) Cs–O bond lengths. Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.29–2.33 Å. There are four 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 ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Th4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Th4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1740803
title: Materials Data on Lu5Re2C7 by Materials Project

description: Lu5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five C+3.14- atoms to form distorted LuC5 square pyramids that share corners with five equivalent LuC5 square pyramids, corners with two equivalent ReC4 trigonal pyramids, edges with two equivalent LuC6 octahedra, edges with four equivalent LuC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are a spread of Lu–C bond distances ranging from 2.33–2.50 Å. In the second Lu3+ site, Lu3+ is bonded to six C+3.14- atoms to form LuC6 octahedra that share corners with four equivalent ReC4 trigonal pyramids, edges with two equivalent LuC6 octahedra, edges with eight equivalent LuC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are four shorter (2.42 Å) and two longer (2.61 Å) Lu–C bond lengths. Re+3.50+ is bonded to four C+3.14- atoms to form distorted ReC4 trigonal pyramids that share corners with two equivalent LuC6 octahedra, corners with four equivalent LuC5 square pyramids, corners with four equivalent ReC4 trigonal pyramids, an edgeedge with one LuC6 octahedra, and edges with four equivalent LuC5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.05 Å) and two longer (2.13 Å) Re–C bond lengths. There are four inequivalent C+3.14- sites. In the first C+3.14- site, C+3.14- is bonded to five Lu3+ and one C+3.14- atom to form a mixture of edge and corner-sharing CLu5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The C–C bond length is 1.36 Å. In the second C+3.14- site, C+3.14- is bonded in a linear geometry to two equivalent C+3.14- atoms. In the third C+3.14- site, C+3.14- is bonded to four Lu3+ and two equivalent Re+3.50+ atoms to form a mixture of edge and corner-sharing CLu4Re2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C+3.14- site, C+3.14- is bonded to four equivalent Lu3+ and two equivalent Re+3.50+ atoms to form a mixture of edge and corner-sharing CLu4Re2 octahedra. The corner-sharing octahedra tilt angles range from 2–28°.
DOI: 10.17188/1740804
title: Materials Data on Li3CoPCO7 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: 10.17188/1740805
title: Materials Data on K4MoC4(NO2)4 by Materials Project

description: (K2C2N2O3)2MoO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two molybdenum (iv)oxide molecules and one K2C2N2O3 framework. In the K2C2N2O3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four N+2.50- and three O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.11 Å. There are a spread of K–O bond distances ranging from 2.68–3.31 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three N+2.50- and four O2- atoms. There are a spread of K–N bond distances ranging from 2.97–3.11 Å. There are a spread of K–O bond distances ranging from 2.69–2.96 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.18 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the second N+2.50- site, N+2.50- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 1.27 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two K1+ atoms.
DOI: 10.17188/1740806
title: Materials Data on Cs5FeO4 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: 10.17188/1740808
title: Materials Data on S2NO9 by Materials Project

description: NO4SO3SO2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen peroxide;nitrous acid molecules, two sulfur dioxide molecules, and two sulfur trioxide molecules.
DOI: 10.17188/1740809
title: Materials Data on LiMn2O4 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: 10.17188/1740810
title: Materials Data on Rb2GaB5(H4O7)2 by Materials Project

description: Rb2GaB5(H4O7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.93 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.88–3.22 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms.
DOI: 10.17188/1740811
title: Materials Data on K2LiBiBr6 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: 10.17188/1740812
title: Materials Data on Sn2Pb5N6 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: 10.17188/1740813
title: Materials Data on CoP2O7 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: 10.17188/1740815
title: Materials Data on K2Na4Fe2O5 by Materials Project

description: K2Na4Fe2O5 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.86 Å) and four longer (3.10 Å) K–O bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted corner-sharing NaO4 trigonal pyramids. All Na–O bond lengths are 2.50 Å. Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (1.91 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to two equivalent K1+, four Na1+, and one Fe2+ atom.
DOI: 10.17188/1740816
title: Materials Data on Li3Fe5OF11 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: 10.17188/1740817
title: Materials Data on Ni4Te3N2 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: 10.17188/1740818
title: Materials Data on Cs2InCuBr6 by Materials Project

description: Cs2CuInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.69 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.78 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cu1+, and one In3+ atom.
DOI: 10.17188/1740819
title: Materials Data on TmAsS by Materials Project

description: TmAsS is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Tm–As bond distances ranging from 3.08–3.13 Å. There are four shorter (2.77 Å) and one longer (2.81 Å) Tm–S bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.54–2.83 Å. S2- is bonded to five equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing STm5 trigonal bipyramids.
DOI: 10.17188/1740820
title: Materials Data on ZnCu2SnSe3S by Materials Project

description: Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to three Se2- and one S2- atom to form CuSe3S tetrahedra that share corners with four equivalent CuSe3S tetrahedra, corners with four equivalent ZnSe3S tetrahedra, and corners with four equivalent SnSe3S tetrahedra. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. The Cu–S bond length is 2.31 Å. In the second Cu1+ site, Cu1+ is bonded to three Se2- and one S2- atom to form CuSe3S tetrahedra that share corners with four equivalent CuSe3S tetrahedra, corners with four equivalent ZnSe3S tetrahedra, and corners with four equivalent SnSe3S tetrahedra. There are two shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. The Cu–S bond length is 2.30 Å. Zn2+ is bonded to three Se2- and one S2- atom to form ZnSe3S tetrahedra that share corners with four equivalent SnSe3S tetrahedra and corners with eight CuSe3S tetrahedra. There are two shorter (2.49 Å) and one longer (2.50 Å) Zn–Se bond lengths. The Zn–S bond length is 2.38 Å. Sn4+ is bonded to three Se2- and one S2- atom to form SnSe3S tetrahedra that share corners with four equivalent ZnSe3S tetrahedra and corners with eight CuSe3S tetrahedra. There are two shorter (2.61 Å) and one longer (2.62 Å) Sn–Se bond lengths. The Sn–S bond length is 2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight SeZnCu2Sn tetrahedra. S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with twelve SeZnCu2Sn tetrahedra.
DOI: 10.17188/1740821
title: Materials Data on Na3V(SO4)3 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: 10.17188/1740823
title: Materials Data on LiMo8(P2O11)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: 10.17188/1740824
title: Materials Data on Nb2PbO6 by Materials Project

description: PbNb2O6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, edges with two equivalent PbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Nb–O bond distances ranging from 1.84–2.24 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share edges with twelve equivalent NbO6 octahedra. There are six shorter (2.87 Å) and six longer (2.97 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom.
DOI: 10.17188/1740825
title: Materials Data on Pd(C4N3)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: 10.17188/1740826
title: Materials Data on Li5VP2O9 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