cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300350
title: Materials Data on Mn13Fe3O32 by Materials Project

description: Mn13Fe3O32 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+4.31+ sites. In the first Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. In the fourth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.96 Å. In the fifth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.02 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. All Fe–O bond lengths are 1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.31+ and one Fe+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom.
DOI: 10.17188/1300351
title: Materials Data on Ba4Ti3O10 by Materials Project

description: Ba4Ti3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.01 Å. In the second 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 2.75–2.99 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.00 Å. In the fourth 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 2.75–2.98 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ti–O bond distances ranging from 1.87–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ti–O bond distances ranging from 1.88–2.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms.
DOI: 10.17188/1300356
title: Materials Data on Na5Ni2As(CO4)4 by Materials Project

description: Na5Ni2As(CO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–89°. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–89°. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–85°. There are a spread of Na–O bond distances ranging from 2.44–2.51 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NaO6 octahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share edges with five NaO6 octahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom.
DOI: 10.17188/1300359
title: Materials Data on Li5Co3(SnO5)2 (SG: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: 10.17188/1300360
title: Materials Data on V3FeO8 by Materials Project

description: FeV3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of V–O bond distances ranging from 1.71–2.16 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–27°. There are a spread of V–O bond distances ranging from 1.76–2.13 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded to two V+4.33+ and two equivalent Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with two equivalent OV2Fe2 tetrahedra and edges with two equivalent OV3Fe tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.33+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V+4.33+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded to three V+4.33+ and one Fe3+ atom to form distorted OV3Fe tetrahedra that share corners with two equivalent OV3Fe tetrahedra and edges with two equivalent OV2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+4.33+ and one Fe3+ atom.
DOI: 10.17188/1300361
title: Materials Data on LiCo3O4 (SG:65) 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: 10.17188/1300362
title: Materials Data on Li3Ti(FeO2)4 (SG:12) 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: 10.17188/1300363
title: Materials Data on Li4Co5SnO12 (SG:12) 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: 10.17188/1300364
title: Materials Data on Li4MnCr3O8 (SG:12) 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: 10.17188/1300365
title: Materials Data on Li5Nb2Co3O10 (SG: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: 10.17188/1300366
title: Materials Data on Li4FeCo5O12 (SG:12) 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: 10.17188/1300367
title: Materials Data on Ba5(Ga3O7)2 by Materials Project

description: Ba5(Ga3O7)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.85 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.21 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.88–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.96 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form distorted OBa3Ga tetrahedra that share a cornercorner with one OBa3Ga tetrahedra, a cornercorner with one OBa2Ga2 trigonal pyramid, and an edgeedge with one OBa3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and two Ga3+ atoms to form distorted corner-sharing OBa2Ga2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form distorted OBa3Ga tetrahedra that share a cornercorner with one OBa2Ga2 trigonal pyramid and edges with two equivalent OBa3Ga tetrahedra.
DOI: 10.17188/1300368
title: Materials Data on Li3CrFe3O8 (SG:166) 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: 10.17188/1300369
title: Materials Data on Lu2(WO4)3 (SG:15) 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: 10.17188/1300370
title: Materials Data on Li3Mn(BO3)2 (SG:14) 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: 10.17188/1300371
title: Materials Data on Li4TiCrO6 (SG:1) 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: 10.17188/1300372
title: Materials Data on Rb2S2O7 by Materials Project

description: Rb2S2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.43 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 2.97–3.33 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.20 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.50 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.69 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.71 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.68 Å) S–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two S6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two S6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.
DOI: 10.17188/1300373
title: Materials Data on Li4TiCrO6 (SG:1) 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