cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709267
title: Materials Data on LiTiFeO4 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: 10.17188/1709268
title: Materials Data on Ba(BO4)2 by Materials Project

description: Ba(BO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.14 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.22 Å. There are four inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.46 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. In the fourth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.47 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the third O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the sixth O site, O is bonded in a single-bond geometry to two Ba and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one B atom. In the fifteenth O site, O is bonded in a single-bond geometry to two Ba and one B atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ba and one B atom.
DOI: 10.17188/1709269
title: Materials Data on Ca3Mg by Materials Project

description: MgCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.60 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Mg atoms. All Ca–Mg bond lengths are 3.60 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1709270
title: Materials Data on CaB2(HO4)2 by Materials Project

description: CaB2(HO4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaB2(HO4)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.51 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom.
DOI: 10.17188/1709272
title: Materials Data on Ba2Pr(CuO2)3 by Materials Project

description: PrBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (2.93 Å) Ba–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.51 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.61 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.
DOI: 10.17188/1709274
title: Materials Data on Li2CoSiO4 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: 10.17188/1709275
title: Materials Data on GaAgSnSe4 by Materials Project

description: AgGaSnSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.70 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Sn4+ atom.
DOI: 10.17188/1709276
title: Materials Data on Li6V5O12 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: 10.17188/1709277
title: Materials Data on AlH4NF4 by Materials Project

description: NH4AlF4 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of twenty ammonium molecules and two AlF4 sheets oriented in the (0, 0, 1) direction. In each AlF4 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Al–F bond distances ranging from 1.79–1.83 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Al–F bond distances ranging from 1.77–1.91 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1709278
title: Materials Data on Na3FeO4 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: 10.17188/1709279
title: Materials Data on Mg(InS2)2 by Materials Project

description: MgIn2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form distorted MgS4 trigonal pyramids that share corners with eight equivalent InS4 tetrahedra. All Mg–S bond lengths are 2.49 Å. In3+ is bonded to four equivalent S2- atoms to form distorted InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with four equivalent MgS4 trigonal pyramids. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms.
DOI: 10.17188/1709280
title: Materials Data on Li2Si4Ni2O11 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: 10.17188/1709281
title: Materials Data on DyCdGa by Materials Project

description: DyCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.25 Å) and four longer (3.46 Å) Dy–Cd bond lengths. There are one shorter (3.07 Å) and four longer (3.09 Å) Dy–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Dy, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.11 Å. There are two shorter (2.79 Å) and two longer (2.84 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cd atoms.
DOI: 10.17188/1709282
title: Materials Data on Ho3Ge13Ir4 by Materials Project

description: Ho3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Ho–Ir bond lengths are 3.19 Å. There are eight shorter (3.14 Å) and four longer (3.24 Å) Ho–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Ho, two equivalent Ir, and two Ge atoms. There are one shorter (2.65 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1709283
title: Materials Data on Sn9Pd13 by Materials Project

description: Pd13Sn9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.05 Å. There are a spread of Pd–Sn bond distances ranging from 2.79–2.90 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.06 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.94 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.78–2.93 Å. In the fourth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.91–2.99 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–2.99 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.06 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.93 Å. In the sixth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. Both Pd–Pd bond lengths are 2.98 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–3.00 Å. In the seventh Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.03 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.90 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.80–3.33 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1709284
title: Materials Data on Yb2S3 by Materials Project

description: Yb2S3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.71–2.85 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.72–2.99 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.01 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Yb–S bond distances ranging from 2.75–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb4 trigonal pyramids, edges with two equivalent SYb5 trigonal bipyramids, and edges with two equivalent SYb4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 trigonal bipyramids that share corners with six equivalent SYb4 trigonal pyramids and edges with two equivalent SYb5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with four SYb5 trigonal bipyramids, corners with two equivalent SYb4 trigonal pyramids, an edgeedge with one SYb5 trigonal bipyramid, and an edgeedge with one SYb4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Yb3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.
DOI: 10.17188/1709285
title: Materials Data on Ba2AlFe3O8 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: 10.17188/1709286
title: Materials Data on U2Te2PO by Materials Project

description: UPTeUOTe crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two UOTe sheets oriented in the (0, 1, 0) direction and two UPTe sheets oriented in the (0, 1, 0) direction. In each UOTe sheet, U+4.50+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. There are a spread of U–Te bond distances ranging from 3.22–3.24 Å. There are one shorter (2.31 Å) and three longer (2.32 Å) U–O bond lengths. Te2- is bonded in a 4-coordinate geometry to four equivalent U+4.50+ atoms. O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In each UPTe sheet, U+4.50+ is bonded in a 8-coordinate geometry to four P3- and four equivalent Te2- atoms. There are three shorter (2.73 Å) and one longer (2.74 Å) U–P bond lengths. There are one shorter (3.11 Å) and three longer (3.12 Å) U–Te bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted square co-planar geometry to four equivalent U+4.50+ atoms. In the second P3- site, P3- is bonded in a distorted square co-planar geometry to four equivalent U+4.50+ atoms. Te2- is bonded in a 4-coordinate geometry to four equivalent U+4.50+ atoms.
DOI: 10.17188/1709287
title: Materials Data on Mo12PH24C6N3O40 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: 10.17188/1709288
title: Materials Data on Rb2AsAuI6 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: 10.17188/1709290
title: Materials Data on TiMnIr2 by Materials Project

description: TiMnIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ti–Ir bond lengths are 2.67 Å. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.67 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Mn atoms.
DOI: 10.17188/1709291
title: Materials Data on LiTi3VO8 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: 10.17188/1709292
title: Materials Data on Mo2C by Materials Project

description: Mo2C is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo2C sheet oriented in the (0, 0, 1) direction. Mo2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.12 Å. C4- is bonded to six equivalent Mo2+ atoms to form edge-sharing CMo6 octahedra.
DOI: 10.17188/1709293
title: Materials Data on Li3Y(NiO3)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: 10.17188/1709294
title: Materials Data on CoC(N3Cl)2 by Materials Project

description: CoC(N3Cl)2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two CoC(N3Cl)2 ribbons oriented in the (0, 0, 1) direction. Co2+ is bonded in a trigonal bipyramidal geometry to five N+0.67- atoms. There are a spread of Co–N bond distances ranging from 1.59–1.97 Å. C4+ is bonded in a trigonal planar geometry to three N+0.67- atoms. There is one shorter (1.32 Å) and two longer (1.39 Å) C–N bond length. There are four inequivalent N+0.67- sites. In the first N+0.67- site, N+0.67- is bonded in a single-bond geometry to one Co2+ atom. In the second N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ atom. In the third N+0.67- site, N+0.67- is bonded in a distorted L-shaped geometry to one Co2+ and one C4+ atom. In the fourth N+0.67- site, N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.90 Å. Cl1- is bonded in a distorted L-shaped geometry to two equivalent N+0.67- atoms.
DOI: 10.17188/1709297
title: Materials Data on Li7Fe3(SiO6)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: 10.17188/1709298
title: Materials Data on Li2Mn2FeO6 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: 10.17188/1709300
title: Materials Data on GdAl by Materials Project

description: GdAl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Gd–Al bond distances ranging from 3.09–3.44 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight equivalent Gd and four Al atoms to form a mixture of corner, edge, and face-sharing AlGd8Al4 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Gd and two equivalent Al atoms.