cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727134
title: Materials Data on Ge2Bi2Te5 by Materials Project

description: Ge2Bi2Te5 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge2Bi2Te5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.86 Å) and three longer (3.44 Å) Ge–Te bond lengths. In the second Ge2+ site, Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are three shorter (2.87 Å) and three longer (3.30 Å) Ge–Te bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (3.09 Å) and three longer (3.24 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.06 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi3+ atoms to form TeBi6 octahedra that share corners with three equivalent TeGe3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Te2- site, Te2- is bonded to six Ge2+ atoms to form distorted TeGe6 octahedra that share corners with three equivalent TeGe3Bi3 octahedra and edges with nine TeGe6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the third Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeGe3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge2+ atoms.
DOI: 10.17188/1727135
title: Materials Data on K5TbH8(CO2)8 by Materials Project

description: K5TbH8(CO2)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.05 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.28 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.43 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Tb3+, and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Tb3+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Tb3+, and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Tb3+, and one C2+ atom.
DOI: 10.17188/1727136
title: Materials Data on Ca5(SnN3)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: 10.17188/1727137
title: Materials Data on VGeO3 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: 10.17188/1727138
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ga atoms to form distorted corner-sharing MgGa4 cuboctahedra. There are two shorter (2.98 Å) and two longer (3.04 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.90–3.11 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.93–3.05 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six Mg atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to eight Mg atoms. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Mg atoms.
DOI: 10.17188/1727139
title: Materials Data on LaMn4(CuO4)3 by Materials Project

description: LaCu3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All La–O bond lengths are 2.64 Å. Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 2.01 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Mn+4.50+, and one Cu1+ atom.
DOI: 10.17188/1727140
title: Materials Data on NiGeN2 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: 10.17188/1727141
title: Materials Data on Ca10Si6F by Materials Project

description: Ca10Si6F crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a single-bond geometry to five Si and one F atom. There are two shorter (3.12 Å) and three longer (3.21 Å) Ca–Si bond lengths. The Ca–F bond length is 2.35 Å. In the second Ca site, Ca is bonded to five Si atoms to form a mixture of distorted edge and corner-sharing CaSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.07–3.23 Å. In the third Ca site, Ca is bonded in a rectangular see-saw-like geometry to four equivalent Si atoms. All Ca–Si bond lengths are 3.08 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ca and one Si atom. The Si–Si bond length is 2.42 Å. F is bonded in a tetrahedral geometry to four equivalent Ca atoms.
DOI: 10.17188/1727142
title: Materials Data on Al(BiO2)2 by Materials Project

description: Al(BiO2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Al3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.87 Å. Bi+2.50+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.70 Å. O2- is bonded in a 4-coordinate geometry to one Al3+ and three equivalent Bi+2.50+ atoms.
DOI: 10.17188/1727143
title: Materials Data on Sr9LuV7O28 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: 10.17188/1727144
title: Materials Data on GeS2 by Materials Project

description: GeS2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two GeS2 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to four equivalent S2- atoms to form corner-sharing GeS4 tetrahedra. All Ge–S bond lengths are 2.27 Å. S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1727145
title: Materials Data on K2AgMoF6 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: 10.17188/1727147
title: Materials Data on Cs3TlI6 by Materials Project

description: (Cs)2CsTlI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsTlI6 framework. In the CsTlI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.61 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.02 Å. I1- is bonded in a linear geometry to one Cs1+ and one Tl3+ atom.
DOI: 10.17188/1727148
title: Materials Data on Ti10(GaSb)3 by Materials Project

description: Ti10(GaSb)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, three equivalent Ga, and three equivalent Sb atoms. There are one shorter (2.56 Å) and one longer (2.76 Å) Ti–Ti bond lengths. All Ti–Ga bond lengths are 2.75 Å. All Ti–Sb bond lengths are 2.78 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to three equivalent Ga and two equivalent Sb atoms. There are two shorter (2.67 Å) and one longer (2.87 Å) Ti–Ga bond lengths. Both Ti–Sb bond lengths are 2.90 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Ga and three equivalent Sb atoms. Both Ti–Ga bond lengths are 2.89 Å. There are two shorter (2.71 Å) and one longer (2.85 Å) Ti–Sb bond lengths. Ga is bonded in a 11-coordinate geometry to nine Ti atoms. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1727149
title: Materials Data on ZnCu2SnSe3S by Materials Project

description: Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. The Cu–S bond length is 2.33 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 equivalent 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 2.39 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 equivalent CuSe3S tetrahedra. All Sn–Se bond lengths are 2.61 Å. The Sn–S bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight equivalent SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent 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 equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with twelve SeZnCu2Sn tetrahedra.
DOI: 10.17188/1727150
title: Materials Data on MgMnVS4 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: 10.17188/1727151
title: Materials Data on Th(Al10V)2 by Materials Project

description: ThV2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.15 Å) and twelve longer (3.23 Å) Th–Al bond lengths. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlThAl10V cuboctahedra, and faces with six equivalent AlThAl10V cuboctahedra. There are six shorter (2.58 Å) and six longer (2.81 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Th and twelve equivalent Al atoms. All Al–Al bond lengths are 3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.86 Å. In the third Al site, Al is bonded to one Th, one V, and ten Al atoms to form distorted AlThAl10V cuboctahedra that share corners with fifteen equivalent AlThAl10V cuboctahedra, edges with two equivalent AlThAl10V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlThAl10V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å.
DOI: 10.17188/1727152
title: Materials Data on Cr(PO3)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: 10.17188/1727154
title: Materials Data on Mn5CoN4 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: 10.17188/1727155
title: Materials Data on Rb2InHgF6 by Materials Project

description: Rb2HgInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent InF6 octahedra. All Rb–F bond lengths are 3.30 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.55 Å. In2+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Hg2+, and one In2+ atom.
DOI: 10.17188/1727156
title: Materials Data on Fe4O7F 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: 10.17188/1727157
title: Materials Data on BaAsAu by Materials Project

description: BaAuAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1+ and six equivalent As3- atoms to form a mixture of edge and face-sharing BaAs6Au6 cuboctahedra. All Ba–Au bond lengths are 3.53 Å. All Ba–As bond lengths are 3.53 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent As3- atoms. All Au–As bond lengths are 2.67 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Au1+ atoms.
DOI: 10.17188/1727158
title: Materials Data on Ta3(InSe3)2 by Materials Project

description: Ta3(InSe3)2 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one Ta3(InSe3)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. In1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.30 Å) and three longer (3.35 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ and three equivalent In1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ta+3.33+ and three equivalent In1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ atoms.
DOI: 10.17188/1727159
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 one-dimensional and consists of four Mn(CO3)2 ribbons oriented in the (1, 0, 0) direction. Mn4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.59–2.04 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 (1.26 Å) and one longer (1.27 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 (1.21 Å) and one longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one 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 single-bond geometry to one Mn4+ atom.
DOI: 10.17188/1727160
title: Materials Data on Y2CuOs by Materials Project

description: Y2OsCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2OsCu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Os and one Cu atom. The Y–Os bond length is 2.39 Å. The Y–Cu bond length is 2.85 Å. Os is bonded in a linear geometry to two equivalent Y atoms. Cu is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1727161
title: Materials Data on FeOF 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