cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680951
title: Materials Data on ThCl3O8 by Materials Project

description: ThO8Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ThO8Cl3 ribbon oriented in the (1, 0, 0) direction. Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.13–3.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the fourth O site, O is bonded in a water-like geometry to two equivalent Th atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.58 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the third Cl site, Cl is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1680952
title: Materials Data on PrCu(MoO4)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: 10.17188/1680953
title: Materials Data on Ba(TmS2)2 by Materials Project

description: BaTm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.37 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.67–2.74 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.69–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Tm3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Tm3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Tm3 trigonal bipyramids.
DOI: 10.17188/1680954
title: Materials Data on K2NaTlBr6 by Materials Project

description: K2NaTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All K–Br bond lengths are 4.01 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.90 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.77 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Tl3+ atom.
DOI: 10.17188/1680955
title: Materials Data on Cu3SO8 by Materials Project

description: Cu3SO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent SO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.79–2.54 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cu and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cu and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one S atom.
DOI: 10.17188/1680956
title: Materials Data on SbOF3 by Materials Project

description: SbOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two SbOF3 sheets oriented in the (0, 0, 1) direction. Sb5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sb–O bond lengths are 1.90 Å. There is two shorter (1.89 Å) and two longer (2.07 Å) Sb–F bond length. O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1680958
title: Materials Data on Mn3ZnO7 by Materials Project

description: ZnMn3O7 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZnMn3O7 sheet oriented in the (1, 1, 1) direction. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. Zn2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Zn–O bond lengths are 1.91 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn4+ and one Zn2+ atom. The O–Mn bond length is 1.94 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) O–Mn bond length. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms.
DOI: 10.17188/1680959
title: Materials Data on ThPt2 by Materials Project

description: ThPt2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Th–Pt bond distances ranging from 2.98–3.09 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four equivalent Th4+ and eight Pt2- atoms to form distorted PtTh4Pt8 cuboctahedra that share corners with four equivalent PtTh4Pt8 cuboctahedra, corners with four equivalent PtTh5Pt4 square pyramids, edges with eight equivalent PtTh5Pt4 square pyramids, faces with eight equivalent PtTh4Pt8 cuboctahedra, and faces with four equivalent PtTh5Pt4 square pyramids. There are four shorter (2.89 Å) and four longer (2.97 Å) Pt–Pt bond lengths. In the second Pt2- site, Pt2- is bonded to five equivalent Th4+ and four equivalent Pt2- atoms to form distorted PtTh5Pt4 square pyramids that share corners with four equivalent PtTh4Pt8 cuboctahedra, corners with eight equivalent PtTh5Pt4 square pyramids, edges with eight equivalent PtTh4Pt8 cuboctahedra, edges with four equivalent PtTh5Pt4 square pyramids, faces with four equivalent PtTh4Pt8 cuboctahedra, and faces with five equivalent PtTh5Pt4 square pyramids.
DOI: 10.17188/1680960
title: Materials Data on Li2MnVP2(O4F)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: 10.17188/1680961
title: Materials Data on Sm4Si9Ni7 by Materials Project

description: Sm4Ni7Si9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.92–3.11 Å. In the second Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Si+2.22- atoms. There are a spread of Sm–Si bond distances ranging from 2.99–3.15 Å. There are five inequivalent Ni+1.71+ sites. In the first Ni+1.71+ site, Ni+1.71+ is bonded in a distorted water-like geometry to four Si+2.22- atoms. There are two shorter (2.30 Å) and two longer (2.83 Å) Ni–Si bond lengths. In the second Ni+1.71+ site, Ni+1.71+ is bonded to four Si+2.22- atoms to form a mixture of distorted corner and edge-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.28–2.33 Å. In the third Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.36 Å. In the fourth Ni+1.71+ site, Ni+1.71+ is bonded in a 6-coordinate geometry to six Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.73 Å. In the fifth Ni+1.71+ site, Ni+1.71+ is bonded in a 5-coordinate geometry to five Si+2.22- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.52 Å. There are seven inequivalent Si+2.22- sites. In the first Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, three Ni+1.71+, and two Si+2.22- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.22- site, Si+2.22- is bonded in a 9-coordinate geometry to four Sm2+, four Ni+1.71+, and one Si+2.22- atom. The Si–Si bond length is 2.45 Å. In the third Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fourth Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to four Sm2+ and four Ni+1.71+ atoms. In the fifth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the sixth Si+2.22- site, Si+2.22- is bonded in a 2-coordinate geometry to four Sm2+, three Ni+1.71+, and two equivalent Si+2.22- atoms. In the seventh Si+2.22- site, Si+2.22- is bonded in a 11-coordinate geometry to four Sm2+, five Ni+1.71+, and two equivalent Si+2.22- atoms.
DOI: 10.17188/1680962
title: Materials Data on BiPb3Au by Materials Project

description: BiPb3Au crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Au is bonded in a 9-coordinate geometry to one Au, six Pb, and two equivalent Bi atoms. The Au–Au bond length is 2.84 Å. There are two shorter (3.05 Å) and four longer (3.19 Å) Au–Pb bond lengths. Both Au–Bi bond lengths are 2.97 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to one Au and one Bi atom. The Pb–Bi bond length is 3.44 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Au atoms. Bi is bonded in a 2-coordinate geometry to two equivalent Au and two equivalent Pb atoms.
DOI: 10.17188/1680963
title: Materials Data on Pr2(Al3Rh)3 by Materials Project

description: Pr2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Pr–Rh bond distances ranging from 3.48–3.53 Å. There are a spread of Pr–Al bond distances ranging from 3.11–3.20 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.61–2.65 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.62–2.64 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Pr and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Rh atoms.
DOI: 10.17188/1680964
title: Materials Data on Li2MnO2F 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: 10.17188/1680965
title: Materials Data on Tl2Cu2S3 by Materials Project

description: Cu2Tl2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share a cornercorner with one CuS4 tetrahedra, corners with five equivalent TlS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.81 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent TlS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, an edgeedge with one TlS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.31–2.66 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.71 Å. In the second Tl1+ site, Tl1+ is bonded to four S2- atoms to form distorted TlS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent TlS4 tetrahedra, corners with five equivalent CuS4 trigonal pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.60–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Cu2+ and three Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cu2+ and five Tl1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu2+ and three Tl1+ atoms.
DOI: 10.17188/1680966
title: Materials Data on CsCoPO4 by Materials Project

description: CsCoPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.70 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–1.98 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Cs1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1680967
title: Materials Data on Al2(SeO4)3 by Materials Project

description: Al2(SeO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.87 Å) and three longer (1.88 Å) Al–O bond length. Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se6+ atom.
DOI: 10.17188/1680968
title: Materials Data on YMg by Materials Project

description: MgY is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Y atoms to form corner-sharing MgY4 tetrahedra. All Mg–Y bond lengths are 3.07 Å. Y is bonded to four equivalent Mg atoms to form corner-sharing YMg4 tetrahedra.
DOI: 10.17188/1680969
title: Materials Data on LiTlO2 by Materials Project

description: LiTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.38 Å) Li–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.38 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OLi2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Tl3+ atoms to form OLi4Tl2 octahedra that share corners with six equivalent OLi4Tl2 octahedra and edges with twelve OLi2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1680970
title: Materials Data on Mg2ZnAu by Materials Project

description: Mg2AuZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2AuZn ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Au and one Zn atom. The Mg–Au bond length is 2.60 Å. The Mg–Zn bond length is 2.77 Å. Au is bonded in a linear geometry to two equivalent Mg atoms. Zn is bonded in a linear geometry to two equivalent Mg atoms.