cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714769
title: Materials Data on Tl(V3S4)4 by Materials Project

description: Tl(V3S4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V+2.58+ sites. In the first V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.32–2.52 Å. In the second V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.31–2.54 Å. In the third V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.32–2.55 Å. In the fourth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the fifth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the sixth V+2.58+ site, V+2.58+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.31–2.55 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are two shorter (3.08 Å) and four longer (3.09 Å) Tl–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the second S2- site, S2- is bonded to six V+2.58+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.58+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.58+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.58+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.58+ and one Tl1+ atom.
DOI: 10.17188/1714770
title: Materials Data on Al12ZnS19 by Materials Project

description: ZnAl12S19 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Zn–S bond lengths are 3.22 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with two equivalent AlS6 octahedra, corners with three equivalent AlS4 tetrahedra, a cornercorner with one AlS5 trigonal bipyramid, and edges with five AlS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–S bond distances ranging from 2.33–2.51 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are one shorter (2.28 Å) and three longer (2.31 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six equivalent AlS6 octahedra, corners with three equivalent AlS5 trigonal bipyramids, and a faceface with one AlS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.37 Å) and three longer (2.46 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six equivalent S2- atoms to form AlS6 octahedra that share corners with six equivalent AlS4 tetrahedra and edges with six equivalent AlS6 octahedra. All Al–S bond lengths are 2.42 Å. In the fifth Al3+ site, Al3+ is bonded to five S2- atoms to form corner-sharing AlS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (2.25 Å) and two longer (2.65 Å) Al–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Zn2+ and three Al3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the fifth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids.
DOI: 10.17188/1714771
title: Materials Data on TbScSi2 by Materials Project

description: TbScSi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.88–3.08 Å. Sc is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.88–3.04 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Tb, four equivalent Sc, and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb, three equivalent Sc, and two equivalent Si atoms.
DOI: 10.17188/1714773
title: Materials Data on BaFe4Sn2O11 by Materials Project

description: BaSn2Fe4O11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent SnO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.07 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.04 Å) and two longer (2.08 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four equivalent SnO6 octahedra, corners with eight FeO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Fe–O bond distances ranging from 1.92–2.28 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 2.04–2.12 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Fe3+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe3+, and one Sn4+ atom.
DOI: 10.17188/1714774
title: Materials Data on TiCrAgS4 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: 10.17188/1714776
title: Materials Data on Pr2In3Cu by Materials Project

description: Pr2CuIn3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Cu and nine In atoms. All Pr–Cu bond lengths are 3.15 Å. There are a spread of Pr–In bond distances ranging from 3.26–3.77 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Cu and nine In atoms. All Pr–Cu bond lengths are 3.52 Å. There are a spread of Pr–In bond distances ranging from 3.25–3.77 Å. Cu is bonded in a 10-coordinate geometry to six Pr and four In atoms. There are three shorter (2.82 Å) and one longer (3.16 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Pr, three equivalent Cu, and one In atom. The In–In bond length is 3.40 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Pr and four In atoms. All In–In bond lengths are 2.92 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Pr, one Cu, and three equivalent In atoms.
DOI: 10.17188/1714777
title: Materials Data on TaMoS4 by Materials Project

description: TaMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two TaMoS4 sheets oriented in the (1, 0, 0) direction. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms.
DOI: 10.17188/1714778
title: Materials Data on RbBePO4 by Materials Project

description: RbBePO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.46 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Be2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+, one Be2+, and one P5+ atom.
DOI: 10.17188/1714779
title: Materials Data on MgFe2(CuO4)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: 10.17188/1714782
title: Materials Data on MnOF2 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: 10.17188/1714783
title: Materials Data on LiMnBO3 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: 10.17188/1714784
title: Materials Data on LiCrPO4 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: 10.17188/1714785
title: Materials Data on Li4Cr3GaO8 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: 10.17188/1714786
title: Materials Data on NaTiF4 by Materials Project

description: NaTiF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.72 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ti–F bond distances ranging from 1.93–2.02 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1714787
title: Materials Data on Li2CdIn by Materials Project

description: Li2CdIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CdIn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Cd and one In atom. The Li–Cd bond length is 2.90 Å. The Li–In bond length is 2.86 Å. Cd is bonded in a linear geometry to two equivalent Li atoms. In is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1714788
title: Materials Data on Na2CaP2O11 by Materials Project

description: Na2CaP2O11 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.84 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.80 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.41 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra, a cornercorner with one NaO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent NaO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the eighth O site, O is bonded in an L-shaped geometry to one Na and one Ca atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.
DOI: 10.17188/1714789
title: Materials Data on V3Ni(PO4)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: 10.17188/1714790
title: Materials Data on KC2 by Materials Project

description: KC2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent C+0.50- atoms to form KC8 hexagonal bipyramids that share corners with eight equivalent CK4C trigonal bipyramids and edges with twelve equivalent KC8 hexagonal bipyramids. There are four shorter (3.06 Å) and four longer (3.13 Å) K–C bond lengths. C+0.50- is bonded to four equivalent K1+ and one C+0.50- atom to form distorted CK4C trigonal bipyramids that share corners with four equivalent KC8 hexagonal bipyramids, corners with sixteen equivalent CK4C trigonal bipyramids, and edges with six equivalent CK4C trigonal bipyramids. The C–C bond length is 1.26 Å.
DOI: 10.17188/1714791
title: Materials Data on Ti4FeSe8 by Materials Project

description: Ti4FeSe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent FeSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.53–2.61 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with two equivalent FeSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–Se bond distances ranging from 2.55–2.61 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Fe–Se bond lengths are 2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom.
DOI: 10.17188/1714792
title: Materials Data on Hf9Re4Si by Materials Project

description: Hf9Re4Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one Si atom. There are a spread of Hf–Re bond distances ranging from 2.88–3.07 Å. The Hf–Si bond length is 2.70 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one Si atom. Both Hf–Re bond lengths are 2.89 Å. The Hf–Si bond length is 3.06 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.71 Å) and two longer (2.80 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. Si is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1714793
title: Materials Data on NdSm3 by Materials Project

description: Sm3Nd is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Nd atoms to form SmNd4Sm8 cuboctahedra that share corners with four equivalent NdSm12 cuboctahedra, corners with fourteen equivalent SmNd4Sm8 cuboctahedra, edges with six equivalent NdSm12 cuboctahedra, edges with twelve equivalent SmNd4Sm8 cuboctahedra, faces with four equivalent NdSm12 cuboctahedra, and faces with sixteen equivalent SmNd4Sm8 cuboctahedra. There are two shorter (3.65 Å) and six longer (3.66 Å) Sm–Sm bond lengths. All Sm–Nd bond lengths are 3.66 Å. Nd is bonded to twelve equivalent Sm atoms to form NdSm12 cuboctahedra that share corners with six equivalent NdSm12 cuboctahedra, corners with twelve equivalent SmNd4Sm8 cuboctahedra, edges with eighteen equivalent SmNd4Sm8 cuboctahedra, faces with eight equivalent NdSm12 cuboctahedra, and faces with twelve equivalent SmNd4Sm8 cuboctahedra.
DOI: 10.17188/1714794
title: Materials Data on VOF2 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