cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715397
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.91 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.09 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.12 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.71–3.02 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.60 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.49 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1715398
title: Materials Data on Si 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: 10.17188/1715399
title: Materials Data on Li2Ti3MnO8 by Materials Project

description: Li2MnTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.02 Å) and one longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (2.03 Å) and one longer (2.08 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with six equivalent OLiTi2Mn tetrahedra, corners with six OTi3Mn trigonal pyramids, and edges with three equivalent OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with seven equivalent OLiTi2Mn tetrahedra, corners with five OTi3Mn trigonal pyramids, and edges with three OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent OLiTi2Mn tetrahedra, corners with ten OTi3Mn trigonal pyramids, edges with two equivalent OLiTi2Mn tetrahedra, and an edgeedge with one OTi3Mn trigonal pyramid. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Mn2+ atom to form distorted OTi3Mn trigonal pyramids that share corners with three equivalent OLiTi2Mn tetrahedra, corners with nine OLiTi3 trigonal pyramids, and edges with three equivalent OLiTi2Mn tetrahedra.
DOI: 10.17188/1715400
title: Materials Data on TlPd3 by Materials Project

description: Pd3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.88 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.95 Å. In the second Pd site, Pd is bonded to four equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, and faces with six PdTl4Pd4 cuboctahedra. All Pd–Tl bond lengths are 2.87 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å. All Pd–Tl bond lengths are 2.87 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with twelve PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra.
DOI: 10.17188/1715401
title: Materials Data on BAu3 by Materials Project

description: Au3B is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Au1- and four equivalent B3+ atoms to form a mixture of distorted edge, face, and corner-sharing AuB4Au4 tetrahedra. All Au–Au bond lengths are 2.77 Å. All Au–B bond lengths are 2.77 Å. In the second Au1- site, Au1- is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms. B3+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms.
DOI: 10.17188/1715402
title: Materials Data on Na2Li2CoO4 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: 10.17188/1715403
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.92 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. In the third Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.20 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.90 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.92 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.04 Å. In the seventh Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–2.81 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1715404
title: Materials Data on KFeN 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: 10.17188/1715405
title: Materials Data on Li(C3N2)2 by Materials Project

description: Li(CN)4(C)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four medicinal charcoal molecules and two Li(CN)4 clusters. In each Li(CN)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Li–N bond lengths. There are two inequivalent C+1.83+ sites. In the first C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Li1+ and one C+1.83+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Li1+ and one C+1.83+ atom.
DOI: 10.17188/1715406
title: Materials Data on Li4Ti3Cr3(SbO8)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: 10.17188/1715409
title: Materials Data on Na2InHgBr6 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: 10.17188/1715410
title: Materials Data on Tc3Sn by Materials Project

description: Tc3Sn is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded to eight Tc+1.33- and four equivalent Sn4+ atoms to form TcTc8Sn4 cuboctahedra that share corners with four equivalent SnTc12 cuboctahedra, corners with fourteen TcTc8Sn4 cuboctahedra, edges with six equivalent SnTc12 cuboctahedra, edges with twelve TcTc8Sn4 cuboctahedra, faces with four equivalent SnTc12 cuboctahedra, and faces with sixteen TcTc8Sn4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.80–2.86 Å. All Tc–Sn bond lengths are 2.83 Å. In the second Tc+1.33- site, Tc+1.33- is bonded to eight Tc+1.33- and four equivalent Sn4+ atoms to form TcTc8Sn4 cuboctahedra that share corners with four equivalent SnTc12 cuboctahedra, corners with fourteen TcTc8Sn4 cuboctahedra, edges with six equivalent SnTc12 cuboctahedra, edges with twelve TcTc8Sn4 cuboctahedra, faces with four equivalent SnTc12 cuboctahedra, and faces with sixteen TcTc8Sn4 cuboctahedra. Both Tc–Tc bond lengths are 2.81 Å. All Tc–Sn bond lengths are 2.83 Å. Sn4+ is bonded to twelve Tc+1.33- atoms to form SnTc12 cuboctahedra that share corners with six equivalent SnTc12 cuboctahedra, corners with twelve TcTc8Sn4 cuboctahedra, edges with eighteen TcTc8Sn4 cuboctahedra, faces with eight equivalent SnTc12 cuboctahedra, and faces with twelve TcTc8Sn4 cuboctahedra.
DOI: 10.17188/1715411
title: Materials Data on V4OF11 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: 10.17188/1715412
title: Materials Data on ThGeO2 by Materials Project

description: ThO2Ge crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of eight germanium molecules and one ThO2 framework. In the ThO2 framework, Th is bonded to six equivalent O atoms to form distorted edge-sharing ThO6 octahedra. There are a spread of Th–O bond distances ranging from 2.35–2.41 Å. O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th atoms.
DOI: 10.17188/1715413
title: Materials Data on NaAgSO5 by Materials Project

description: NaAgSO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. Ag3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.65 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.56 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ag3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ag3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one O2- atom. The O–O bond length is 1.26 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one O2- atom.
DOI: 10.17188/1715414
title: Materials Data on CoH8C2N4(ClO2)2 by Materials Project

description: CoC2N4H8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoC2N4H8(O2Cl)2 clusters. Co2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.42 Å. C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.30 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N2- site, N2- is bonded in a single-bond geometry to one C4+ atom. There are four 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 0.99 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 N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1715415
title: Materials Data on Li3FeP2O9 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: 10.17188/1715416
title: Materials Data on BaMg(CO3)2 by Materials Project

description: BaMg(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent MgO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.14 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with six equivalent BaO12 cuboctahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom.
DOI: 10.17188/1715417
title: Materials Data on Si 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: 10.17188/1715418
title: Materials Data on Mg3BO6 by Materials Project

description: Mg3BO6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.40 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Mg atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg and one B atom.
DOI: 10.17188/1715419
title: Materials Data on Li5Mn(CoO4)2 by Materials Project

description: Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.09 Å) and four longer (2.11 Å) Li–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There is two shorter (1.92 Å) and four longer (1.95 Å) Mn–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn7+, and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to four Li1+, one Mn7+, and one Co2+ atom to form OLi4MnCo octahedra that share corners with six equivalent OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.