cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1354961
title: Materials Data on TeMoS by Materials Project

description: MoTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one MoTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1354962
title: Materials Data on Te2MoWS2 by Materials Project

description: MoTe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo6+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W2+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1354964
title: Materials Data on WSe2 by Materials Project

description: WSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one WSe2 sheet oriented in the (0, 0, 1) direction. W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1354965
title: Materials Data on Cu4O3 by Materials Project

description: Cu4O3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (2.05 Å) and one longer (2.40 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.90 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cu+1.50+ atoms to form a mixture of distorted edge and corner-sharing OCu5 square pyramids. In the second O2- site, O2- is bonded to five Cu+1.50+ atoms to form a mixture of distorted edge and corner-sharing OCu5 square pyramids.
DOI: 10.17188/1354966
title: Materials Data on IrO3 by Materials Project

description: IrO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ir is bonded to six O atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ir–O bond distances ranging from 1.88–1.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1354967
title: Materials Data on MoWS4 by Materials Project

description: WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1354968
title: Materials Data on BaNb2Fe2O9 by Materials Project

description: BaNb2Fe2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Nb–O bond distances ranging from 1.92–2.22 Å. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1354969
title: Materials Data on TeMoSe by Materials Project

description: MoTeSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction and one MoTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1354970
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.85 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1354971
title: Materials Data on Na6ZnSe4 by Materials Project

description: Na6ZnSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with eight equivalent NaSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.87–3.04 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.95–3.31 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent NaSe4 tetrahedra and edges with three equivalent NaSe4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Na1+ and one Zn2+ atom.
DOI: 10.17188/1354972
title: Materials Data on SiS by Materials Project

description: SiS crystallizes in the orthorhombic Pmna space group. The structure is one-dimensional and consists of two SiS ribbons oriented in the (0, 1, 0) direction. Si4- is bonded in a distorted water-like geometry to two equivalent S4+ atoms. Both Si–S bond lengths are 2.17 Å. S4+ is bonded in a water-like geometry to two equivalent Si4- atoms.
DOI: 10.17188/1354973
title: Materials Data on Ba4Cu3PbO9 by Materials Project

description: Ba4Cu3PbO9 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.90 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.05 Å) Cu–O bond length. Pb4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4CuPb octahedra, and faces with four equivalent OBa4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Pb4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1354974
title: Materials Data on FeBiAsO (SG:129) 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: 10.17188/1354975
title: Materials Data on IClO3 by Materials Project

description: (IO3)2Cl2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one hydrochloric acid molecule and one IO3 framework. In the IO3 framework, O is bonded in a linear geometry to two equivalent I atoms. Both O–I bond lengths are 2.07 Å. I is bonded to six equivalent O atoms to form corner-sharing IO6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1354976
title: Materials Data on NiCl by Materials Project

description: NiCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–Cl bond lengths are 2.48 Å. Cl1- is bonded to six equivalent Ni1+ atoms to form a mixture of edge and corner-sharing ClNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1354982
title: Materials Data on MoS2 (SG:187) 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: 10.17188/1354983
title: Materials Data on Te2MoWSe2 by Materials Project

description: MoTe2WSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo6+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.58 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1354984
title: Materials Data on Te2W by Materials Project

description: WTe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one WTe2 sheet oriented in the (0, 0, 1) direction. W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.74 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1354985
title: Materials Data on WSe2 by Materials Project

description: WSe2 is Molybdenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two WSe2 sheets oriented in the (0, 0, 1) direction. W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1354986
title: Materials Data on CaC4 (SG:123) 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: 10.17188/1354987
title: Materials Data on MoS2 (SG:164) 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: 10.17188/1354988
title: Materials Data on Cu3O2 by Materials Project

description: Cu3O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. O2- is bonded in a square co-planar geometry to four Cu+1.33+ atoms.
DOI: 10.17188/1354989
title: Materials Data on Ce2Cu(NO)2 by Materials Project

description: Ce2Cu(NO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to four equivalent N3- and four equivalent O2- atoms. All Ce–N bond lengths are 2.30 Å. All Ce–O bond lengths are 2.68 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. N3- is bonded to four equivalent Ce4+ atoms to form NCe4 tetrahedra that share corners with twelve equivalent OCe4Cu2 octahedra, corners with four equivalent NCe4 tetrahedra, edges with two equivalent OCe4Cu2 octahedra, and edges with four equivalent NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–69°. O2- is bonded to four equivalent Ce4+ and two equivalent Cu2+ atoms to form distorted OCe4Cu2 octahedra that share corners with two equivalent OCe4Cu2 octahedra, corners with twelve equivalent NCe4 tetrahedra, edges with two equivalent OCe4Cu2 octahedra, edges with two equivalent NCe4 tetrahedra, and faces with four equivalent OCe4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1354990
title: Materials Data on AlSi by Materials Project

description: AlSi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Al–Si bond lengths are 2.73 Å. Si is bonded in a body-centered cubic geometry to eight equivalent Al atoms.
DOI: 10.17188/1354991
title: Materials Data on WSeS by Materials Project

description: WSSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction and one WSe2 sheet oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WSe2 sheet, W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1354992
title: Materials Data on Na2H6Ir by Materials Project

description: Na2IrH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. All Na–H bond lengths are 2.62 Å. Ir4+ is bonded to six equivalent H1- atoms to form IrH6 octahedra that share faces with eight equivalent NaH12 cuboctahedra. All Ir–H bond lengths are 1.69 Å. H1- is bonded to four equivalent Na1+ and one Ir4+ atom to form a mixture of face, edge, and corner-sharing HNa4Ir square pyramids.
DOI: 10.17188/1354993
title: Materials Data on WS2 by Materials Project

description: WS2 is Molybdenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two WS2 sheets oriented in the (0, 0, 1) direction. W4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1354994
title: Materials Data on Te2W by Materials Project

description: WTe2 is Molybdenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two WTe2 sheets oriented in the (0, 0, 1) direction. W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.74 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1354995
title: Materials Data on MoW(SeS)2 by Materials Project

description: WSe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1354996
title: Materials Data on BaNb2(FeO3)4 by Materials Project

description: BaNb2(FeO3)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.19 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Nb5+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OBaNbFe2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Nb5+, and two equivalent Fe3+ atoms.