cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748669
title: Materials Data on Y4GeO10 by Materials Project

description: Y4GeO10 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.53 Å. In the second Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with four YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with five YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the fourth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with three equivalent GeO4 tetrahedra, and edges with three YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.43 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six YO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ge atom. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share a cornercorner with one OY3Ge tetrahedra and edges with three OY4 tetrahedra. In the fourth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with three equivalent OY3Ge tetrahedra and edges with two equivalent OY4 tetrahedra. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Y atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to three Y atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the tenth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted corner and edge-sharing OY3Ge tetrahedra.
DOI: 10.17188/1748671
title: Materials Data on CaSm2S3 by Materials Project

description: CaSm2S3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ca–S bond lengths are 2.84 Å. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent CaS6 octahedra, and edges with nine equivalent SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.79 Å) and three longer (2.92 Å) Sm–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SCa3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1748672
title: Materials Data on Mn4CrO8 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: 10.17188/1748674
title: Materials Data on BaCe3 by Materials Project

description: BaCe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Ce atoms to form a mixture of distorted corner and face-sharing BaCe12 cuboctahedra. There are six shorter (3.63 Å) and six longer (3.88 Å) Ba–Ce bond lengths. Ce is bonded in a 12-coordinate geometry to four equivalent Ba and six equivalent Ce atoms. There are two shorter (2.89 Å) and four longer (3.40 Å) Ce–Ce bond lengths.
DOI: 10.17188/1748675
title: Materials Data on SrYb2Eu by Materials Project

description: SrYb2Eu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Yb and six equivalent Eu atoms. All Sr–Yb bond lengths are 3.82 Å. All Sr–Eu bond lengths are 4.42 Å. Yb is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Eu atoms. All Yb–Eu bond lengths are 3.82 Å. Eu is bonded in a distorted body-centered cubic geometry to six equivalent Sr and eight equivalent Yb atoms.
DOI: 10.17188/1748676
title: Materials Data on CoP4H16(NO8)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: 10.17188/1748677
title: Materials Data on Li2Si3Ni2O9 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: 10.17188/1748678
title: Materials Data on Li8Fe7Co(PO4)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: 10.17188/1748679
title: Materials Data on Li2TlIn by Materials Project

description: Li2TlIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2TlIn ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Tl and one In atom. The Li–Tl bond length is 2.91 Å. The Li–In bond length is 2.90 Å. Tl is bonded in a linear geometry to two equivalent Li atoms. In is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1748680
title: Materials Data on Ba5As3SO12 by Materials Project

description: Ba5As3SO12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent S1- and six O2- atoms. Both Ba–S bond lengths are 3.35 Å. There are a spread of Ba–O bond distances ranging from 2.63–3.21 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent SBa6O6 cuboctahedra. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. S1- is bonded to six equivalent Ba2+ and six equivalent O2- atoms to form distorted SBa6O6 cuboctahedra that share corners with six equivalent AsO4 tetrahedra and faces with two equivalent SBa6O6 cuboctahedra. All S–O bond lengths are 3.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one As5+, and one S1- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom.
DOI: 10.17188/1748681
title: Materials Data on MgHg3 by Materials Project

description: MgHg3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eleven Hg atoms to form a mixture of distorted edge and face-sharing MgHg11 trigonal bipyramids. There are a spread of Mg–Hg bond distances ranging from 2.93–3.34 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to four equivalent Mg atoms. In the second Hg site, Hg is bonded in a trigonal planar geometry to three equivalent Mg atoms.
DOI: 10.17188/1748683
title: Materials Data on Cs2YTlBr6 by Materials Project

description: Cs2YTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent YBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.26 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.22 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Y3+, and one Tl1+ atom.
DOI: 10.17188/1748684
title: Materials Data on LiP4WO12 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: 10.17188/1748685
title: Materials Data on KCr2Fe(HO4)2 by Materials Project

description: KCr2Fe(HO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.18 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent FeH2O4 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Fe3+ is bonded to two equivalent H1+ and four equivalent O2- atoms to form FeH2O4 octahedra that share corners with four equivalent CrO4 tetrahedra. Both Fe–H bond lengths are 1.75 Å. All Fe–O bond lengths are 1.93 Å. H1+ is bonded in a single-bond geometry to one Fe3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr5+ atom.
DOI: 10.17188/1748686
title: Materials Data on Ho4Cu5P7 by Materials Project

description: Ho4Cu5P7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ho3+ is bonded to seven P3- atoms to form distorted HoP7 pentagonal bipyramids that share corners with six equivalent HoP7 pentagonal bipyramids, corners with eight CuP4 tetrahedra, edges with three equivalent HoP7 pentagonal bipyramids, edges with four CuP4 tetrahedra, and faces with three equivalent HoP7 pentagonal bipyramids. There are a spread of Ho–P bond distances ranging from 2.81–2.89 Å. There are three inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent HoP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent HoP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.43 Å) Cu–P bond lengths. In the second Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent HoP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent HoP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Cu–P bond lengths are 2.64 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four Cu+1.80+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent P3- atoms. All P–P bond lengths are 2.64 Å. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ho3+, two equivalent Cu+1.80+, and two equivalent P3- atoms.
DOI: 10.17188/1748687
title: Materials Data on TiVO3 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: 10.17188/1748688
title: Materials Data on Ho4Co3 by Materials Project

description: Ho4Co3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Ho–Co bond distances ranging from 2.84–3.00 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Ho–Co bond distances ranging from 2.75–3.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Co atoms. All Co–Co bond lengths are 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Ho and one Co atom. In the third Co site, Co is bonded in a 6-coordinate geometry to six equivalent Ho atoms.
DOI: 10.17188/1748689
title: Materials Data on Mn2SbTe by Materials Project

description: Mn2SbTe is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn2+ is bonded to three equivalent Sb2- and three equivalent Te2- atoms to form a mixture of face, edge, and corner-sharing MnSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Mn–Sb bond lengths are 2.77 Å. All Mn–Te bond lengths are 2.81 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. Te2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.
DOI: 10.17188/1748690
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.57–3.80 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.46–3.77 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to six Sr and one Mg atom. The Mg–Mg bond length is 3.25 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms.
DOI: 10.17188/1748691
title: Materials Data on MgMnP2O7 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: 10.17188/1748692
title: Materials Data on CaV4(PdO4)3 by Materials Project

description: CaV4(PdO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Ca–O bond lengths are 2.61 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. All V–O bond lengths are 1.98 Å. Pd2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent V4+, and one Pd2+ atom.
DOI: 10.17188/1748693
title: Materials Data on LiV3O5F3 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: 10.17188/1748695
title: Materials Data on Li4TiCo5O12 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: 10.17188/1748697
title: Materials Data on Cs3Te13Mo12 by Materials Project

description: Cs3Mo12Te13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.13 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.07 Å. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.14 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to four Mo and five Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.74–2.96 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.70–2.80 Å. There are a spread of Mo–Te bond distances ranging from 2.79–2.90 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.82 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are two shorter (2.67 Å) and two longer (2.76 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms. In the third Te site, Te is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the fifth Te site, Te is bonded in a 7-coordinate geometry to three Cs and four Mo atoms.
DOI: 10.17188/1748698
title: Materials Data on Li4Fe5Cu3O16 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: 10.17188/1748699
title: Materials Data on Na2CoO3 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: 10.17188/1748700
title: Materials Data on Mg3CuO4 by Materials Project

description: Mg3CuO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six equivalent OMg4Cu2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.12 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748701
title: Materials Data on Li4Co5SnO12 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: 10.17188/1748702
title: Materials Data on Li4Fe2Ni3O10 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: 10.17188/1748703
title: Materials Data on Bi2Pd3S2 by Materials Project

description: Pd3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four bismuth molecules, four palladium molecules, and two PdS2 clusters. In each PdS2 cluster, Pd is bonded in a linear geometry to two equivalent S atoms. Both Pd–S bond lengths are 2.11 Å. S is bonded in a single-bond geometry to one Pd atom.