cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692987
title: Materials Data on TiCrAgS4 by Materials Project

description: AgCrTiS4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with eight equivalent AgS6 octahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All Ti–S bond lengths are 2.44 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.42 Å) and two longer (2.43 Å) Cr–S bond lengths. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent AgS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (2.67 Å) and four longer (2.77 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+, one Cr3+, and one Ag1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+, two equivalent Cr3+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1692988
title: Materials Data on SrCaCr2O6 by Materials Project

description: SrCaCr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.77 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.71 Å) Ca–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cr4+ atoms.
DOI: 10.17188/1692989
title: Materials Data on CI2 by Materials Project

description: CI2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraiodoethylene molecules. C2+ is bonded in a distorted trigonal planar geometry to one C2+ and two I1- atoms. The C–C bond length is 1.35 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) C–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one C2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1692990
title: Materials Data on Mg2MnB2Ir5 by Materials Project

description: Mg2MnIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to ten Ir and one B atom. There are a spread of Mg–Ir bond distances ranging from 2.78–2.96 Å. The Mg–B bond length is 2.66 Å. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.60 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent Mn, and two equivalent B atoms. Both Ir–B bond lengths are 2.17 Å. B is bonded in a 7-coordinate geometry to one Mg and six Ir atoms.
DOI: 10.17188/1692991
title: Materials Data on SrLaVFeO6 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: 10.17188/1692992
title: Materials Data on AlCoO3 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: 10.17188/1692993
title: Materials Data on Sr2V3O9 by Materials Project

description: Sr2V3O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.85 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.70 Å) and two longer (1.79 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There is two shorter (1.73 Å) and two longer (1.76 Å) V–O bond length. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.71–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and two equivalent V+4.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two V+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two V+4.67+ atoms.
DOI: 10.17188/1692994
title: Materials Data on Cs by Materials Project

description: Cs is alpha structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two cesium molecules and one Cs framework. In the Cs framework, there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a trigonal non-coplanar geometry to three equivalent Cs atoms. All Cs–Cs bond lengths are 5.32 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Cs atoms. There are a spread of Cs–Cs bond distances ranging from 4.90–5.56 Å. In the third Cs site, Cs is bonded in a 8-coordinate geometry to eight Cs atoms. Both Cs–Cs bond lengths are 5.52 Å.
DOI: 10.17188/1692995
title: Materials Data on SrLaCoO4 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: 10.17188/1692996
title: Materials Data on PPt by Materials Project

description: PtP is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pt2+ is bonded to four equivalent P2- atoms to form corner-sharing PtP4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.34 Å) Pt–P bond lengths. P2- is bonded to four equivalent Pt2+ atoms to form corner-sharing PPt4 tetrahedra.
DOI: 10.17188/1692997
title: Materials Data on Li2Mn2Si2O7 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: 10.17188/1692998
title: Materials Data on Sm2MoO6 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: 10.17188/1692999
title: Materials Data on UCr(HO2)3 by Materials Project

description: (UCr(HO3)2)2H2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four hydrogen molecules and two UCr(HO3)2 ribbons oriented in the (0, 1, 0) direction. In one of the UCr(HO3)2 ribbons, U6+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.72 Å) and one longer (2.74 Å) U–H bond lengths. There are a spread of U–O bond distances ranging from 1.80–2.27 Å. Cr3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.59 Å) and three longer (1.70 Å) Cr–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In one of the UCr(HO3)2 ribbons, U6+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) U–H bond lengths. There are a spread of U–O bond distances ranging from 1.80–2.27 Å. Cr3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.70 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one U6+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cr3+ atom.
DOI: 10.17188/1693000
title: Materials Data on K3LiGe4 by Materials Project

description: K3LiGe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.58–3.80 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.44–3.63 Å. Li is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.65–3.03 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four K, two equivalent Li, and three Ge atoms. There are two shorter (2.63 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to five K, one Li, and three Ge atoms. There are one shorter (2.54 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five K, two equivalent Li, and three Ge atoms.
DOI: 10.17188/1693001
title: Materials Data on Sr2Ca6Mn8O23 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: 10.17188/1693002
title: Materials Data on NdCuGe2 by Materials Project

description: NdCuGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Cu and ten Ge atoms. All Nd–Cu bond lengths are 3.25 Å. There are a spread of Nd–Ge bond distances ranging from 3.23–3.33 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are one shorter (2.38 Å) and four longer (2.51 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Nd, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Cu atoms.
DOI: 10.17188/1693003
title: Materials Data on Ba6Ho2Ga4O15 by Materials Project

description: Ba6Ho2Ga4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.22 Å. In the second 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 2.80–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.22–2.39 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There are a spread of Ga–O bond distances ranging from 1.88–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent HoO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–33°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ho3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ho3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ho3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ho3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ho3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ho3+, and one Ga3+ atom.
DOI: 10.17188/1693004
title: Materials Data on Y4(CoB2)3 by Materials Project

description: Y4(CoB2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Y–B bond lengths are 2.65 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Y–B bond lengths are 2.64 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a linear geometry to two equivalent Co2+ atoms. Both Co–Co bond lengths are 2.48 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one Co2+ and six equivalent B3- atoms. All Co–B bond lengths are 2.14 Å. B3- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Co2+, and three equivalent B3- atoms. There is two shorter (1.77 Å) and one longer (1.79 Å) B–B bond length.
DOI: 10.17188/1693005
title: Materials Data on CdSe2O9 by Materials Project

description: (Cd(SeO3)2)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four trioxidane molecules and two Cd(SeO3)2 sheets oriented in the (0, 0, 1) direction. In each Cd(SeO3)2 sheet, Cd is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.64–2.12 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–2.07 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Cd and two Se atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Cd and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Cd, one Se, and one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cd and one Se atom.
DOI: 10.17188/1693007
title: Materials Data on KAu(Br2O)2 by Materials Project

description: KAu(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two KAu(OBr2)2 ribbons oriented in the (1, 0, 1) direction. K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.61 Å. Au1+ is bonded in a square co-planar geometry to four Br+0.50+ atoms. There are two shorter (2.47 Å) and two longer (2.60 Å) Au–Br bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Br+0.50+ atom. The O–Br bond length is 1.74 Å. There are two inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Au1+ atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a bent 120 degrees geometry to one Au1+ and one O2- atom.
DOI: 10.17188/1693008
title: Materials Data on KAgCO3 by Materials Project

description: KAgCO3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.02 Å. Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.43 Å) and two longer (2.50 Å) Ag–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ag1+, and one C4+ atom.