cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305543
title: Materials Data on Li4Ti3Fe2Sn3O16 (SG:8) 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: 10.17188/1305544
title: Materials Data on Na6Ti2O7 by Materials Project

description: Na6Ti2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1305546
title: Materials Data on LiMn2(BO3)2 (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: 10.17188/1305549
title: Materials Data on B3H3SeO9 by Materials Project

description: B3H3SeO9 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of four B3H3SeO9 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent B3+ sites. In the first 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 1.34–1.42 Å. 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 1.35–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.60–1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1305551
title: Materials Data on Li2MnF6 (SG:128) 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: 10.17188/1305552
title: Materials Data on Ti3MnCo2(PO4)6 by Materials Project

description: Ti3MnCo2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. 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 PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.90 Å) and three longer (2.07 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (2.05 Å) and three longer (2.23 Å) Mn–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one MnO6 octahedra. There are three shorter (2.13 Å) and three longer (2.20 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.24 Å) Co–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–52°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1305553
title: Materials Data on Li2MnF6 (SG:136) 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: 10.17188/1305554
title: Materials Data on LiCrPO5 (SG:33) 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: 10.17188/1305555
title: Materials Data on LiMnSbO4 (SG:95) 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: 10.17188/1305557
title: Materials Data on SbAsO4 by Materials Project

description: SbAsO4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SbAsO4 sheet oriented in the (0, 0, 1) direction. Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.20 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As5+ atom.
DOI: 10.17188/1305558
title: Materials Data on Li2Fe2(SO4)3 (SG:60) 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: 10.17188/1305559
title: Materials Data on LiVF4 (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: 10.17188/1305561
title: Materials Data on LiFe2F5 by Materials Project

description: LiFe2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 2.00–2.16 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with four equivalent LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 2.01–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe2+ atoms.
DOI: 10.17188/1305562
title: Materials Data on Zn9Fe21O40 (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: 10.17188/1305563
title: Materials Data on HgBiO3 by Materials Project

description: HgBiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Hg1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Hg–O bond lengths are 2.24 Å. Bi5+ is bonded to six equivalent O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Bi–O bond lengths are 2.25 Å. O2- is bonded in a 3-coordinate geometry to one Hg1+ and two equivalent Bi5+ atoms.
DOI: 10.17188/1305564
title: Materials Data on LiVF4 (SG:63) 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: 10.17188/1305565
title: Materials Data on Li3Fe3OF7 (SG:8) 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: 10.17188/1305566
title: Materials Data on V2CoO6 (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: 10.17188/1305567
title: Materials Data on Co2O3F (SG:38) 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: 10.17188/1305568
title: Materials Data on Li32Mn3Cr13O48 (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: 10.17188/1305569
title: Materials Data on Na3FeO4 (SG:13) 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: 10.17188/1305570
title: Materials Data on Fe6O5F7 (SG:6) 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: 10.17188/1305571
title: Materials Data on Na14Cu2O9 by Materials Project

description: Na14Cu2O9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent CuO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Na–O bond lengths. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with six NaO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.10 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ONa6Cu pentagonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six equivalent Na1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a body-centered cubic geometry to eight Na1+ atoms.
DOI: 10.17188/1305572
title: Materials Data on Fe5O3F7 (SG:5) 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: 10.17188/1305573
title: Materials Data on K8Al2O7 by Materials Project

description: K8Al2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form KO4 tetrahedra that share a cornercorner with one KO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.62–2.74 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.25 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.87 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.05 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.08 Å. In the sixth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share a cornercorner with one KO4 tetrahedra, corners with two AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.53–2.75 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.17 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.75 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with four KO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.88 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two KO4 tetrahedra, and an edgeedge with one KO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Al3+ atom.
DOI: 10.17188/1305575
title: Materials Data on Cr2(PS4)3 by Materials Project

description: Cr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cr2(PS4)3 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.33–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form distorted PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr+4.50+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr+4.50+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in an L-shaped geometry to one Cr+4.50+ and one P5+ atom.
DOI: 10.17188/1305576
title: Materials Data on LaSmO3 by Materials Project

description: SmLaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Sm–O bond distances ranging from 2.32–2.40 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Sm2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and two equivalent La3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Sm2 trigonal pyramids.