cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704566
title: Materials Data on Er2(Ga3Ru)3 by Materials Project

description: Er2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.03–3.16 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.59 Å) and four longer (2.60 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1704568
title: Materials Data on Nd2MoO6 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: 10.17188/1704569
title: Materials Data on Ba2EuTa3Ti2O15 by Materials Project

description: Ba2EuTi2Ta3O15 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.19 Å. Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share faces with two equivalent EuO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.60–2.73 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three TaO6 octahedra, and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. All Ta–O bond lengths are 1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Eu3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Eu3+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu3+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu3+, one Ti4+, and one Ta5+ atom.
DOI: 10.17188/1704572
title: Materials Data on Na5Mn2P(CO4)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: 10.17188/1704573
title: Materials Data on Li4Mn3NbO8 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: 10.17188/1704574
title: Materials Data on Y3Ho by Materials Project

description: HoY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Y atoms to form HoY12 cuboctahedra that share corners with six equivalent HoY12 cuboctahedra, corners with twelve equivalent YY8Ho4 cuboctahedra, edges with eighteen equivalent YY8Ho4 cuboctahedra, faces with eight equivalent HoY12 cuboctahedra, and faces with twelve equivalent YY8Ho4 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.62 Å) Ho–Y bond lengths. Y is bonded to four equivalent Ho and eight equivalent Y atoms to form YY8Ho4 cuboctahedra that share corners with four equivalent HoY12 cuboctahedra, corners with fourteen equivalent YY8Ho4 cuboctahedra, edges with six equivalent HoY12 cuboctahedra, edges with twelve equivalent YY8Ho4 cuboctahedra, faces with four equivalent HoY12 cuboctahedra, and faces with sixteen equivalent YY8Ho4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.56–3.63 Å.
DOI: 10.17188/1704575
title: Materials Data on Li2ZnSn by Materials Project

description: Li2ZnSn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Sn atoms to form distorted corner-sharing LiSn4 tetrahedra. All Li–Sn bond lengths are 2.82 Å. In the second Li site, Li is bonded to four equivalent Zn atoms to form distorted corner-sharing LiZn4 tetrahedra. All Li–Zn bond lengths are 2.82 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Zn–Sn bond lengths are 2.82 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms.
DOI: 10.17188/1704576
title: Materials Data on LiMn2P4H11O18 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: 10.17188/1704577
title: Materials Data on LaP3(HO2)6 by Materials Project

description: LaP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.56 Å) and three longer (2.58 Å) La–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms.
DOI: 10.17188/1704578
title: Materials Data on Ti3C3N7 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: 10.17188/1704579
title: Materials Data on U(BOs)4 by Materials Project

description: U(OsB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. There are a spread of U–Os bond distances ranging from 2.93–3.27 Å. Os+1.50- is bonded in a 5-coordinate geometry to three equivalent U6+ and five equivalent B atoms. There are a spread of Os–B bond distances ranging from 2.16–2.28 Å. B is bonded in a 6-coordinate geometry to five equivalent Os+1.50- and one B atom. The B–B bond length is 1.77 Å.
DOI: 10.17188/1704580
title: Materials Data on SiI3 by Materials Project

description: SiI3 is Silicon tetrafluoride-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexaiododisilane molecules. Si is bonded in a distorted tetrahedral geometry to one Si and three equivalent I atoms. The Si–Si bond length is 2.37 Å. All Si–I bond lengths are 2.46 Å. I is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1704581
title: Materials Data on NaCaMgFe(SiO3)4 by Materials Project

description: NaCaMgFe(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.78 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1704582
title: Materials Data on CuC2(NO3)2 by Materials Project

description: CuC2O4(NO)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two nitroxyl molecules and one CuC2O4 ribbon oriented in the (0, 1, 0) direction. In the CuC2O4 ribbon, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.06 Å. C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1704583
title: Materials Data on Ba2SmTaO6 by Materials Project

description: Ba2SmTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent SmO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.13 Å. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Sm–O bond lengths are 2.31 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Ta5+ atom.
DOI: 10.17188/1704584
title: Materials Data on Sm(NiAs)2 by Materials Project

description: Sm(NiAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Sm–As bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.42 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.35 Å) and four longer (2.39 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni2+ atoms.
DOI: 10.17188/1704585
title: Materials Data on Li2MnO2F 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: 10.17188/1704586
title: Materials Data on Pa by Materials Project

description: Pa is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Pa atoms to form a mixture of edge, face, and corner-sharing PaPa12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.37 Å) Pa–Pa bond lengths.
DOI: 10.17188/1704587
title: Materials Data on AsS4N3 by Materials Project

description: N2NSAs(S)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four nitrogen molecules; four NSAs clusters; and two S ribbons oriented in the (0, 1, 0) direction. In each NSAs cluster, As5+ is bonded in a distorted single-bond geometry to one N1+ atom. The As–N bond length is 1.68 Å. N1+ is bonded in a distorted linear geometry to one As5+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a single-bond geometry to one N1+ atom. In each S ribbon, there are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both S–S bond lengths are 2.04 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.16 Å.
DOI: 10.17188/1704588
title: Materials Data on Na2NiH4(SeO5)2 by Materials Project

description: (NaH2SeO4)2NiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one nickel dihydroxide molecule and one NaH2SeO4 framework. In the NaH2SeO4 framework, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. The H–H bond length is 0.75 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å.
DOI: 10.17188/1704589
title: Materials Data on VO2 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: 10.17188/1704590
title: Materials Data on V6O5F19 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: 10.17188/1704591
title: Materials Data on Al2PdPt by Materials Project

description: PtPdAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtPdAl2 ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Al atoms. Both Pt–Al bond lengths are 2.32 Å. Pd is bonded in a linear geometry to two equivalent Al atoms. Both Pd–Al bond lengths are 2.38 Å. Al is bonded in a linear geometry to one Pt and one Pd atom.
DOI: 10.17188/1704592
title: Materials Data on Ba3Nb2CoO9 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: 10.17188/1704593
title: Materials Data on KSi4O9 by Materials Project

description: (K(SiO2)4)2O2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional and consists of one water molecule and one K(SiO2)4 framework. In the K(SiO2)4 framework, K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve equivalent SiO4 tetrahedra. All K–O bond lengths are 3.09 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with three equivalent KO12 cuboctahedra. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Si atoms.
DOI: 10.17188/1704594
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is High (Orthorhombic) Tridymite structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1704595
title: Materials Data on Sr2ZrMnO6 by Materials Project

description: Sr2ZrMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent MnO6 octahedra. All Sr–O bond lengths are 2.84 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.09 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Mn4+ atom.
DOI: 10.17188/1704597
title: Materials Data on CrPtO2 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