cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715477
title: Materials Data on Ga3P by Materials Project

description: (Ga)2GaP is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ga sheets oriented in the (0, 0, 1) direction and two GaP sheets oriented in the (0, 0, 1) direction. In each Ga sheet, Ga is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In each GaP sheet, Ga is bonded in a square co-planar geometry to four equivalent P atoms. All Ga–P bond lengths are 2.66 Å. P is bonded in a square co-planar geometry to four equivalent Ga atoms.
DOI: 10.17188/1715478
title: Materials Data on Tm2CoGe6 by Materials Project

description: Tm2CoGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.95–3.17 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Tm–Co bond lengths are 3.08 Å. There are a spread of Tm–Ge bond distances ranging from 3.01–3.33 Å. Co is bonded in a 9-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.27–2.34 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Co, and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.83 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tm and five Ge atoms. All Ge–Ge bond lengths are 2.83 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Co, and five Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tm and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Tm, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Tm and two equivalent Ge atoms.
DOI: 10.17188/1715479
title: Materials Data on Au 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: 10.17188/1715480
title: Materials Data on LiMn(CO3)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: 10.17188/1715481
title: Materials Data on Ca(BH)12 by Materials Project

description: CaB12H12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and four Ca(BH)6 clusters. In each Ca(BH)6 cluster, Ca2+ is bonded in a 6-coordinate geometry to six H+0.83+ atoms. There are a spread of Ca–H bond distances ranging from 2.37–2.42 Å. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are three inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a water-like geometry to one Ca2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a distorted water-like geometry to one Ca2+ and one B1- atom.
DOI: 10.17188/1715482
title: Materials Data on Cs2LiTaBr6 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: 10.17188/1715483
title: Materials Data on V5Bi3 by Materials Project

description: V5Bi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to three V and six Bi atoms. There are one shorter (2.20 Å) and two longer (2.89 Å) V–V bond lengths. There are a spread of V–Bi bond distances ranging from 2.71–3.33 Å. In the second V site, V is bonded in a 4-coordinate geometry to ten V and four equivalent Bi atoms. Both V–V bond lengths are 2.84 Å. All V–Bi bond lengths are 2.95 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted q6 geometry to eight equivalent V and two equivalent Bi atoms. Both Bi–Bi bond lengths are 2.84 Å. In the second Bi site, Bi is bonded in a 10-coordinate geometry to ten V atoms.
DOI: 10.17188/1715484
title: Materials Data on CsOsN2 by Materials Project

description: CsOsN2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.51–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.57–3.68 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to four equivalent N3- atoms to form corner-sharing OsN4 tetrahedra. All Os–N bond lengths are 1.88 Å. In the second Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Os–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Os5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Os5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two equivalent Os5+ atoms.
DOI: 10.17188/1715485
title: Materials Data on NdPO4 by Materials Project

description: NdPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.48 Å) Nd–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P5+ atom.
DOI: 10.17188/1715486
title: Materials Data on BaScCuS3 by Materials Project

description: BaScCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.40 Å. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with two equivalent ScS6 octahedra, edges with two equivalent ScS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.60 Å) and four longer (2.64 Å) Sc–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ScS6 octahedra. There are two shorter (2.30 Å) and two longer (2.35 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Sc3+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sc3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1715487
title: Materials Data on Ba2PrPaO6 by Materials Project

description: Ba2PaPrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PaO6 octahedra, and faces with four equivalent PrO6 octahedra. All Ba–O bond lengths are 3.21 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.18 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.36 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Pr3+ atom.
DOI: 10.17188/1715488
title: Materials Data on SrLaAlO4 by Materials Project

description: SrLaAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.70 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.70 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Al–O bond distances ranging from 1.90–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Al3+ atom to form distorted OSrLa4Al octahedra that share corners with seventeen OSr2La2Al2 octahedra, edges with eight OSrLa4Al octahedra, and faces with four equivalent OSr2La2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Al3+ atom to form distorted OSr4LaAl octahedra that share corners with seventeen OSr2La2Al2 octahedra, edges with eight OSrLa4Al octahedra, and faces with four equivalent OSr2La2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Al3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Al2 octahedra. The corner-sharing octahedra tilt angles range from 6–55°.
DOI: 10.17188/1715489
title: Materials Data on AlF3 by Materials Project

description: AlF3 is alpha Rhenium trioxide-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Al–F bond lengths are 1.82 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. All Al–F bond lengths are 1.82 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Al3+ atoms.
DOI: 10.17188/1715490
title: Materials Data on LiCr(PO3)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: 10.17188/1715491
title: Materials Data on GaN 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: 10.17188/1715493
title: Materials Data on NaNi2H3(SO5)2 by Materials Project

description: NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.76 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.23 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ni2+, and one S6+ atom. In the seventh O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom.
DOI: 10.17188/1715494
title: Materials Data on FePS by Materials Project

description: FeSP is Spinel-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent P1- and three equivalent S2- atoms to form FeP3S3 octahedra that share corners with eight equivalent FeP3S3 octahedra, corners with three equivalent PFe3S tetrahedra, corners with three equivalent SFe3P tetrahedra, and edges with two equivalent FeP3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are one shorter (2.28 Å) and two longer (2.30 Å) Fe–P bond lengths. There are two shorter (2.20 Å) and one longer (2.21 Å) Fe–S bond lengths. P1- is bonded to three equivalent Fe3+ and one S2- atom to form PFe3S tetrahedra that share corners with three equivalent FeP3S3 octahedra, corners with four equivalent PFe3S tetrahedra, corners with nine equivalent SFe3P tetrahedra, and an edgeedge with one PFe3S tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. The P–S bond length is 2.25 Å. S2- is bonded to three equivalent Fe3+ and one P1- atom to form SFe3P tetrahedra that share corners with three equivalent FeP3S3 octahedra, corners with four equivalent SFe3P tetrahedra, corners with nine equivalent PFe3S tetrahedra, and an edgeedge with one SFe3P tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°.
DOI: 10.17188/1715495
title: Materials Data on Y2Mn3(SiO4)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: 10.17188/1715496
title: Materials Data on Sr3LiSbO6 by Materials Project

description: Sr3LiSbO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.32 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.91 Å. Sb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Sr2+, and one Sb5+ atom.
DOI: 10.17188/1715497
title: Materials Data on Li2CrCoO4 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: 10.17188/1715499
title: Materials Data on GdYCu2 by Materials Project

description: GdYCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Gd–Cu bond lengths are 3.01 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Y–Cu bond lengths are 3.01 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Y atoms.
DOI: 10.17188/1715500
title: Materials Data on Hf2FeCo by Materials Project

description: Hf2FeCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2FeCo ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Fe and one Co atom. The Hf–Fe bond length is 2.24 Å. The Hf–Co bond length is 2.25 Å. Fe is bonded in a linear geometry to two equivalent Hf atoms. Co is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1715501
title: Materials Data on Sm2Si5Rh3 by Materials Project

description: Sm2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Sm–Rh bond distances ranging from 3.12–3.41 Å. There are a spread of Sm–Si bond distances ranging from 3.00–3.22 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Sm and six Si atoms. There are four shorter (2.46 Å) and two longer (2.63 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.44 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sm, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sm, three Rh, and two equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Rh atoms.
DOI: 10.17188/1715503
title: Materials Data on Ba3Nd(BO2)9 by Materials Project

description: Ba3Nd(BO2)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.95 Å) Ba–O bond lengths. Nd3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nd–O bond lengths are 2.39 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second 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 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1715504
title: Materials Data on K2HgRhF6 by Materials Project

description: K2RhHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent RhF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.17 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 2.05 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.43 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Rh3+, and one Hg1+ atom.
DOI: 10.17188/1715505
title: Materials Data on PmSmIn2 by Materials Project

description: SmPmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.34 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pm–In bond lengths are 3.34 Å. In is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pm atoms.