cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272665
title: Materials Data on Li4Cr3NiO8 (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: 10.17188/1272666
title: Materials Data on LiMnBO4 (SG:62) 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: 10.17188/1272667
title: Materials Data on FePH5CO4 (SG:31) 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: 10.17188/1272668
title: Materials Data on TiPd3 (SG:221) 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: 10.17188/1272669
title: Materials Data on Yb2(ZnGe)3 by Materials Project

description: Yb2(ZnGe)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to six Zn and eight Ge atoms. There are a spread of Yb–Zn bond distances ranging from 3.08–3.26 Å. There are a spread of Yb–Ge bond distances ranging from 3.04–3.57 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to five Zn and six Ge atoms. There are a spread of Yb–Zn bond distances ranging from 3.28–3.49 Å. There are a spread of Yb–Ge bond distances ranging from 3.02–3.14 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to five Yb, one Zn, and four Ge atoms. The Zn–Zn bond length is 2.67 Å. There are a spread of Zn–Ge bond distances ranging from 2.51–2.69 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to five Yb and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.49–2.78 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to one Yb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.74 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Zn, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Yb and six Zn atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and four Zn atoms.
DOI: 10.17188/1272670
title: Materials Data on Sm2CdIr by Materials Project

description: Sm2IrCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Cd atoms. All Sm–Ir bond lengths are 3.15 Å. All Sm–Cd bond lengths are 3.15 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1272671
title: Materials Data on CeScO3 by Materials Project

description: CeScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.88 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Sc–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OCe2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1272672
title: Materials Data on Fe3RhN by Materials Project

description: Fe3RhN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Rh and two equivalent N atoms. All Fe–Rh bond lengths are 2.72 Å. Both Fe–N bond lengths are 1.93 Å. Rh is bonded to twelve equivalent Fe atoms to form RhFe12 cuboctahedra that share corners with twelve equivalent RhFe12 cuboctahedra, faces with six equivalent RhFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent RhFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1272673
title: Materials Data on Ti3SiC2 by Materials Project

description: Ti3SiC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent C4- atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.19 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three equivalent Si4- and three equivalent C4- atoms. All Ti–Si bond lengths are 2.71 Å. All Ti–C bond lengths are 2.09 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Ti4+ atoms. C4- is bonded to six Ti4+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1272674
title: Materials Data on Sr15Fe10(Bi5O23)2 (SG:21) 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: 10.17188/1272675
title: Materials Data on CaTiO3 by Materials Project

description: CaTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.75 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1272676
title: Materials Data on BaCuO2 by Materials Project

description: BaCuO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.79 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1272678
title: Materials Data on Li4Ti3Mn3(TeO8)2 (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: 10.17188/1272679
title: Materials Data on LaGaO3 by Materials Project

description: LaGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1272680
title: Materials Data on Ba(AlSi)2 by Materials Project

description: BaAl2Si2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are two shorter (3.32 Å) and four longer (3.39 Å) Ba–Si bond lengths. Al3+ is bonded in a T-shaped geometry to three equivalent Si4- atoms. There are two shorter (2.54 Å) and one longer (2.58 Å) Al–Si bond lengths. Si4- is bonded in a 7-coordinate geometry to three equivalent Ba2+, three equivalent Al3+, and one Si4- atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1272681
title: Materials Data on GdP2H9O11 by Materials Project

description: GdP2H9O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are nine 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 0.97 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.50 Å) H–O bond length. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom.
DOI: 10.17188/1272682
title: Materials Data on Na3Ni2SbO6 (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: 10.17188/1272683
title: Materials Data on Zr5Sb4 by Materials Project

description: Zr5Sb4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to seven Sb3- atoms to form distorted ZrSb7 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSb7 pentagonal bipyramids, edges with two equivalent ZrSb7 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Zr–Sb bond distances ranging from 2.90–3.13 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSb7 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. All Zr–Sb bond lengths are 3.12 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six equivalent Zr+2.40+ atoms to form distorted face-sharing SbZr6 octahedra. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms.
DOI: 10.17188/1272684
title: Materials Data on RbPrP3HO10 by Materials Project

description: RbPrHP3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.36 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.62 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Pr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Pr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one P5+ atom.
DOI: 10.17188/1272685
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1272686
title: Materials Data on LiTiPO5 by Materials Project

description: LiTiOPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Ti–O bond distances ranging from 1.73–2.29 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1272687
title: Materials Data on U2Al3C4 by Materials Project

description: U2Al3C4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ is bonded to six C4- atoms to form UC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine UC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.45 Å) and three longer (2.56 Å) U–C bond lengths. In the second U+3.50+ site, U+3.50+ is bonded to six C4- atoms to form UC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine UC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.44 Å) and three longer (2.59 Å) U–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.09 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.96 Å. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.03 Å) and three longer (2.07 Å) Al–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to six U+3.50+ atoms to form edge-sharing CU6 octahedra. In the third C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent U+3.50+ and three equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent U+3.50+ and three equivalent Al3+ atoms.
DOI: 10.17188/1272688
title: Materials Data on CaTmCd2 by Materials Project

description: CaTmCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.26 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Tm–Cd bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tm atoms.
DOI: 10.17188/1272689
title: Materials Data on Hf2SbP by Materials Project

description: Hf2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to three equivalent Sb and three equivalent P atoms to form a mixture of face, edge, and corner-sharing HfSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Hf–Sb bond lengths are 2.94 Å. All Hf–P bond lengths are 2.58 Å. Sb is bonded to six equivalent Hf atoms to form distorted SbHf6 pentagonal pyramids that share corners with six equivalent PHf6 octahedra, edges with six equivalent PHf6 octahedra, and edges with six equivalent SbHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P is bonded to six equivalent Hf atoms to form PHf6 octahedra that share corners with six equivalent SbHf6 pentagonal pyramids, edges with six equivalent PHf6 octahedra, and edges with six equivalent SbHf6 pentagonal pyramids.
DOI: 10.17188/1272690
title: Materials Data on TiOF by Materials Project

description: TiOF crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing TiO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.04 Å. Both Ti–F bond lengths are 1.98 Å. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms. F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.