cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1351517
title: Materials Data on RbMgBO3 by Materials Project

description: RbMgBO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.88 Å) and three longer (2.95 Å) Rb–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form distorted corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.14 Å) and three longer (2.19 Å) Mg–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Mg2+, and one B3+ atom.
DOI: 10.17188/1351518
title: Materials Data on Rb2Si(S2O7)3 by Materials Project

description: Rb2Si(S2O7)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.11–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.23 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. All Si–O bond lengths are 1.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S6+ atom.
DOI: 10.17188/1351519
title: Materials Data on LiC12 by Materials Project

description: LiC12 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one LiC12 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded in a cuboctahedral geometry to twelve equivalent C+0.08- atoms. All Li–C bond lengths are 2.37 Å. C+0.08- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent C+0.08- atoms. All C–C bond lengths are 1.43 Å.
DOI: 10.17188/1351520
title: Materials Data on ZnSiO3 by Materials Project

description: ZnSiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.00 Å) and three longer (2.36 Å) Zn–O bond lengths. Si4+ is bonded to six equivalent O2- atoms to form edge-sharing SiO6 octahedra. There is three shorter (1.79 Å) and three longer (1.83 Å) Si–O bond length. O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1351521
title: Materials Data on H6PbCNCl3 by Materials Project

description: CH3NH3PbCl3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methylammonium molecule and one PbCl3 framework. In the PbCl3 framework, Pb2+ is bonded to six Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Pb–Cl bond distances ranging from 2.88–2.99 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1351522
title: Materials Data on Sr5(Ga3O7)2 by Materials Project

description: Sr5Ga6O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with six GaO4 tetrahedra and edges with two equivalent GaO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.01 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SrO6 octahedra, corners with three GaO4 tetrahedra, and an edgeedge with one SrO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ga–O bond distances ranging from 1.83–1.92 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ga2 tetrahedra.
DOI: 10.17188/1351523
title: Materials Data on Y(PO3)3 by Materials Project

description: Y(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.30 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one P5+ atom.
DOI: 10.17188/1351524
title: Materials Data on VO2 by Materials Project

description: VO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of V–O bond distances ranging from 1.80–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.
DOI: 10.17188/1354937
title: Materials Data on Bi3O2 by Materials Project

description: Bi(BiO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two bismuth molecules and two BiO sheets oriented in the (0, 0, 1) direction. In each BiO sheet, Bi+1.33+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Bi+1.33+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1354938
title: Materials Data on In3Sb by Materials Project

description: In3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All In–Sb bond lengths are 3.42 Å. Sb3- is bonded to twelve equivalent In1+ atoms to form a mixture of face and corner-sharing SbIn12 cuboctahedra.
DOI: 10.17188/1354939
title: Materials Data on MoWSe4 by Materials Project

description: WSe2MoSe2 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 WSe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- 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 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1354940
title: Materials Data on Te2Mo (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: 10.17188/1354941
title: Materials Data on MoSe2 by Materials Project

description: MoSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1354942
title: Materials Data on NbInRu (SG:216) 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: 10.17188/1354943
title: Materials Data on K2Cu(ClF)2 (SG:64) 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: 10.17188/1354944
title: Materials Data on Ba2CuC(NO)2 by Materials Project

description: Ba2CuC(NO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. All Ba–N bond lengths are 3.02 Å. All Ba–O bond lengths are 2.75 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one C4+ atom. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1354945
title: Materials Data on CuS (SG:225) 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: 10.17188/1354946
title: Materials Data on TiAgSe2 (SG:160) 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: 10.17188/1354947
title: Materials Data on Sn (SG:225) 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: 10.17188/1354948
title: Materials Data on Ba2NbFeO6 (SG:194) 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: 10.17188/1354949
title: Materials Data on K2CuO2 (SG:139) 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: 10.17188/1354950
title: Materials Data on AlCu by Materials Project

description: CuAl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Cu–Al bond lengths are 2.60 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1354951
title: Materials Data on KCuCl3 (SG:221) 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: 10.17188/1354952
title: Materials Data on MoW(SeS)2 (SG:156) 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: 10.17188/1354953
title: Materials Data on Ba2NbFeO6 (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: 10.17188/1354954
title: Materials Data on O2 (SG:161) 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: 10.17188/1354955
title: Materials Data on CoHCO4 by Materials Project

description: CoCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co3+ and one H1+ atom.
DOI: 10.17188/1354956
title: Materials Data on MoSeS by Materials Project

description: MoSSe 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 MoSe2 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 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. 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 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1354957
title: Materials Data on Te4MoW by Materials Project

description: WTe2MoTe2 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 WTe2 sheet oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo6+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.74 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WTe2 sheet, W2+ 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 W2+ atoms.
DOI: 10.17188/1354958
title: Materials Data on Sr2CuC(NO)2 by Materials Project

description: Sr2CuC(NO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. All Sr–N bond lengths are 2.93 Å. All Sr–O bond lengths are 2.59 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one C4+ atom. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1354959
title: Materials Data on WS2 by Materials Project

description: WS2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one WS2 sheet 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: 10.17188/1354960
title: Materials Data on Te2MoWSe2 by Materials Project

description: WTe2MoSe2 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 WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WTe2 sheet, W2+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.72 Å) and three longer (2.73 Å) W–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.