cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699741
title: Materials Data on SrMnO3 by Materials Project

description: SrMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six MnO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Sr–O bond distances ranging from 2.76–2.98 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.93 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two Mn4+ atoms.
DOI: 10.17188/1699744
title: Materials Data on Ho2Be2GeO7 by Materials Project

description: Be2Ho2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.70 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.58 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Be2+ and two equivalent Ho3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Ho3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Ho3+, and one Ge4+ atom.
DOI: 10.17188/1699745
title: Materials Data on Co7W6 by Materials Project

description: Co7W6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three W2Co sheets oriented in the (0, 0, 1) direction and three W2Co3 sheets oriented in the (0, 0, 1) direction. In each W2Co sheet, W is bonded in a distorted hexagonal planar geometry to three equivalent W and three equivalent Co atoms. All W–W bond lengths are 2.65 Å. All W–Co bond lengths are 2.65 Å. Co is bonded in a hexagonal planar geometry to six equivalent W atoms. In each W2Co3 sheet, there are two inequivalent W sites. In the first W site, W is bonded in a 9-coordinate geometry to six equivalent Co atoms. There are three shorter (2.46 Å) and three longer (2.98 Å) W–Co bond lengths. In the second W site, W is bonded in a 6-coordinate geometry to six equivalent Co atoms. All W–Co bond lengths are 2.48 Å. Co is bonded in a 3-coordinate geometry to four W and four equivalent Co atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Co–Co bond lengths.
DOI: 10.17188/1699746
title: Materials Data on Ce2PPt8 by Materials Project

description: Ce2Pt8P crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce+3.50+ is bonded in a 5-coordinate geometry to fifteen Pt+1.50- atoms. There are a spread of Ce–Pt bond distances ranging from 3.04–3.50 Å. There are five inequivalent Pt+1.50- sites. In the first Pt+1.50- site, Pt+1.50- is bonded in a distorted single-bond geometry to four equivalent Ce+3.50+, six Pt+1.50-, and one P5+ atom. There are a spread of Pt–Pt bond distances ranging from 2.68–2.88 Å. The Pt–P bond length is 2.29 Å. In the second Pt+1.50- site, Pt+1.50- is bonded to four equivalent Ce+3.50+ and eight Pt+1.50- atoms to form a mixture of face, edge, and corner-sharing PtCe4Pt8 cuboctahedra. There are four shorter (2.68 Å) and two longer (2.72 Å) Pt–Pt bond lengths. In the third Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to three equivalent Ce+3.50+ and six Pt+1.50- atoms. In the fourth Pt+1.50- site, Pt+1.50- is bonded in a 12-coordinate geometry to four equivalent Ce+3.50+, six Pt+1.50-, and two equivalent P5+ atoms. Both Pt–Pt bond lengths are 2.93 Å. Both Pt–P bond lengths are 2.47 Å. In the fifth Pt+1.50- site, Pt+1.50- is bonded in a 1-coordinate geometry to four equivalent Ce+3.50+, two equivalent Pt+1.50-, and one P5+ atom. The Pt–P bond length is 2.23 Å. P5+ is bonded in a 5-coordinate geometry to five Pt+1.50- atoms.
DOI: 10.17188/1699748
title: Materials Data on Li7Mn11(Si3O16)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: 10.17188/1699749
title: Materials Data on Ca3GdAl8 by Materials Project

description: Ca3GdAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.44 Å) and three longer (3.47 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.31–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, one Gd, and twelve Al atoms. The Ca–Gd bond length is 3.44 Å. There are a spread of Ca–Al bond distances ranging from 3.31–3.33 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to one Ca, three equivalent Gd, and twelve Al atoms. All Ca–Gd bond lengths are 3.47 Å. There are a spread of Ca–Al bond distances ranging from 3.30–3.33 Å. Gd is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are a spread of Gd–Al bond distances ranging from 3.30–3.33 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four Ca, two equivalent Gd, and six Al atoms to form a mixture of edge, face, and corner-sharing AlCa4Gd2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.84 Å. In the second Al site, Al is bonded to five Ca, one Gd, and six Al atoms to form a mixture of edge, face, and corner-sharing AlCa5GdAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.84 Å. In the third Al site, Al is bonded to three equivalent Ca, three equivalent Gd, and six Al atoms to form AlCa3Gd3Al6 cuboctahedra that share corners with eighteen AlCa4Gd2Al6 cuboctahedra, edges with six equivalent AlCa3Gd3Al6 cuboctahedra, and faces with eighteen AlCa4Gd2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa4Gd2Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with eighteen AlCa4Gd2Al6 cuboctahedra.
DOI: 10.17188/1699751
title: Materials Data on Na2MnNiO4 by Materials Project

description: Na2MnNiO4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are three shorter (2.33 Å) and three longer (2.47 Å) Na–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Mn–O bond lengths are 2.06 Å. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ni–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ni4+ atoms to form a mixture of edge and corner-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1699752
title: Materials Data on Co15O28 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: 10.17188/1699753
title: Materials Data on NaY(BH4)4 by Materials Project

description: NaY(BH4)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.34–2.62 Å. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.31–2.39 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Na1+, one Y3+, and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Na1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.
DOI: 10.17188/1699754
title: Materials Data on MoS3 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: 10.17188/1699755
title: Materials Data on Fe5O3F7 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: 10.17188/1699756
title: Materials Data on BaYMnCoO5 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: 10.17188/1699757
title: Materials Data on Dy5SbAu2 by Materials Project

description: Dy5Au2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Au and two equivalent Sb atoms to form corner-sharing DySb2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Au bond lengths are 3.15 Å. Both Dy–Sb bond lengths are 3.25 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Sb atoms. There are one shorter (3.01 Å) and two longer (3.02 Å) Dy–Au bond lengths. Both Dy–Sb bond lengths are 3.37 Å. Au is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded in a distorted q6 geometry to ten Dy atoms.
DOI: 10.17188/1699758
title: Materials Data on Tm6WO12 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: 10.17188/1699759
title: Materials Data on NCl by Materials Project

description: NCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. N1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing NCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Cl bond lengths are 2.33 Å. Cl1- is bonded to six equivalent N1+ atoms to form a mixture of edge and corner-sharing ClN6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699760
title: Materials Data on Sm2MnSb2O by Materials Project

description: Sm2MnSb2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sm2MnSb2O ribbon oriented in the (0, 0, 1) direction. Sm3+ is bonded in a single-bond geometry to one Sb3- and one O2- atom. The Sm–Sb bond length is 3.33 Å. The Sm–O bond length is 2.07 Å. Mn2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Mn–Sb bond lengths are 2.71 Å. Sb3- is bonded in a distorted linear geometry to one Sm3+ and one Mn2+ atom. O2- is bonded in a linear geometry to two equivalent Sm3+ atoms.
DOI: 10.17188/1699762
title: Materials Data on Ba2UTiO6 by Materials Project

description: Ba2UTiO6 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 UO6 octahedra, and faces with four equivalent TiO6 octahedra. All Ba–O bond lengths are 2.99 Å. U4+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.19 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U4+, and one Ti4+ atom.
DOI: 10.17188/1699763
title: Materials Data on AlTl2OF5 by Materials Project

description: Tl2AlOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl2+ is bonded to one O2- and four F1- atoms to form distorted TlOF4 square pyramids that share corners with four equivalent AlF6 octahedra, corners with two equivalent TlOF4 square pyramids, and a faceface with one TlOF4 square pyramid. The corner-sharing octahedra tilt angles range from 57–65°. The Tl–O bond length is 2.23 Å. There are two shorter (2.62 Å) and two longer (2.72 Å) Tl–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with eight equivalent TlOF4 square pyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Al–F bond distances ranging from 1.81–1.87 Å. O2- is bonded in a water-like geometry to two equivalent Tl2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Tl2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Tl2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1699764
title: Materials Data on Na3Si3N5 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: 10.17188/1699765
title: Materials Data on Fe4O3F5 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: 10.17188/1699767
title: Materials Data on LaScAu2 by Materials Project

description: LaScAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaScAu2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Au atoms. Both La–Au bond lengths are 2.74 Å. Sc is bonded in a linear geometry to two equivalent Au atoms. Both Sc–Au bond lengths are 2.60 Å. Au is bonded in a linear geometry to one La and one Sc atom.
DOI: 10.17188/1699768
title: Materials Data on NbPRu by Materials Project

description: NbRuP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to six equivalent Ru and five equivalent P atoms. There are a spread of Nb–Ru bond distances ranging from 2.88–2.95 Å. There are a spread of Nb–P bond distances ranging from 2.64–2.73 Å. Ru is bonded in a 12-coordinate geometry to six equivalent Nb, two equivalent Ru, and four equivalent P atoms. Both Ru–Ru bond lengths are 2.78 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.43 Å. P is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Ru atoms.
DOI: 10.17188/1699769
title: Materials Data on Na2ZrCd(CO3)8 by Materials Project

description: Na2ZrCd(C2O5)4(O2)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of twelve water molecules and one Na2ZrCd(C2O5)4 framework. In the Na2ZrCd(C2O5)4 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.66 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.53 Å) and four longer (2.67 Å) Na–O bond lengths. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.25 Å) Zr–O bond lengths. Cd is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Cd–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Cd, and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zr and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom.
DOI: 10.17188/1699770
title: Materials Data on Al2NiO4 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: 10.17188/1699771
title: Materials Data on NaO2 by Materials Project

description: NaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent O atoms to form NaO8 hexagonal bipyramids that share corners with eight equivalent ONa4O trigonal bipyramids and edges with twelve equivalent NaO8 hexagonal bipyramids. There are six shorter (2.59 Å) and two longer (2.60 Å) Na–O bond lengths. O is bonded to four equivalent Na and one O atom to form ONa4O trigonal bipyramids that share corners with four equivalent NaO8 hexagonal bipyramids, corners with sixteen equivalent ONa4O trigonal bipyramids, and edges with six equivalent ONa4O trigonal bipyramids. The O–O bond length is 1.36 Å.
DOI: 10.17188/1699772
title: Materials Data on NaFe(WO4)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: 10.17188/1699774
title: Materials Data on ScAlN2 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