cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717415
title: Materials Data on Y2AgAu by Materials Project

description: Y2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Y–Au bond lengths are 3.14 Å. All Y–Ag bond lengths are 3.14 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1717416
title: Materials Data on SrAl3PSO14 by Materials Project

description: SrAl3PSO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.81 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.43 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Al atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Al atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one S atom.
DOI: 10.17188/1717417
title: Materials Data on Rb2AmCl5 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: 10.17188/1717418
title: Materials Data on Mn2Ga2S5 by Materials Project

description: Mn2Ga2S5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mn2Ga2S5 sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with nine equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.52 Å) and three longer (2.63 Å) Mn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent MnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.23 Å) and three longer (2.38 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Mn2+ atoms to form SMn6 octahedra that share corners with six equivalent SMn3Ga trigonal pyramids, edges with six equivalent SMn6 octahedra, and edges with six equivalent SMn3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Mn2+ and one Ga3+ atom to form distorted SMn3Ga trigonal pyramids that share corners with three equivalent SMn6 octahedra, corners with six equivalent SMn3Ga trigonal pyramids, and edges with three equivalent SMn6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1717419
title: Materials Data on ZnC2(N2O)4 by Materials Project

description: Zn(N2)4(CO2)2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, eight nitrogen molecules, and two zinc molecules.
DOI: 10.17188/1717420
title: Materials Data on CaCu3(IrO3)4 by Materials Project

description: CaCu3Ir4O12 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 IrO6 octahedra. All Ca–O bond lengths are 2.63 Å. Ir+4.75+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Ir–O bond lengths are 2.02 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ir+4.75+, and one Cu1+ atom.
DOI: 10.17188/1717421
title: Materials Data on Co2PO4F by Materials Project

description: Co2(PO4)F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CoO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CoO4F2 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. There are one shorter (2.07 Å) and one longer (2.37 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. There are one shorter (2.03 Å) and one longer (2.65 Å) Co–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. F1- is bonded in a 2-coordinate geometry to four Co2+ atoms.
DOI: 10.17188/1717422
title: Materials Data on LiFeP3H8O13 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: 10.17188/1717423
title: Materials Data on Li2NiP3O10 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: 10.17188/1717424
title: Materials Data on SiHg2(O2F3)2 by Materials Project

description: Hg2Si(O2F3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Hg2Si(O2F3)2 sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted linear geometry to two equivalent O and four F atoms. Both Hg–O bond lengths are 2.33 Å. There are two shorter (2.61 Å) and two longer (2.62 Å) Hg–F bond lengths. In the second Hg site, Hg is bonded in a square co-planar geometry to two equivalent O and two equivalent F atoms. Both Hg–O bond lengths are 2.36 Å. Both Hg–F bond lengths are 2.43 Å. Si is bonded in an octahedral geometry to six F atoms. There is two shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.81 Å) O–O bond length. In the second O site, O is bonded in a trigonal planar geometry to two Hg and one O atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hg and one Si atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Hg and one Si atom. In the third F site, F is bonded in a single-bond geometry to one Hg and one Si atom.
DOI: 10.17188/1717425
title: Materials Data on K2Fe2(PO4)3 by Materials Project

description: K2Fe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.88–3.17 Å. In the second K site, K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.91–3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three K, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Fe, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one P atom.
DOI: 10.17188/1717426
title: Materials Data on Cs2Sn3(SbS5)2 by Materials Project

description: Cs2Sn3(SbS5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.98 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.64 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 trigonal bipyramids that share an edgeedge with one SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.42–3.00 Å. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cs1+, one Sn4+, and one Sb3+ atom to form distorted corner-sharing SCs2SnSb trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Sn4+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sn4+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1717427
title: Materials Data on DySbRh by Materials Project

description: DyRhSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to six equivalent Rh and six equivalent Sb atoms. There are a spread of Dy–Rh bond distances ranging from 3.00–3.35 Å. There are a spread of Dy–Sb bond distances ranging from 3.16–3.31 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.66–2.80 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Rh atoms.
DOI: 10.17188/1717428
title: Materials Data on CaFe2(AsO5)2 by Materials Project

description: CaFe2(AsO5)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.39 Å) and four longer (2.80 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.33 Å) and four longer (2.44 Å) Ca–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one As atom. In the second O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one As atom. In the third O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca, one Fe, and one As atom.
DOI: 10.17188/1717429
title: Materials Data on Ca(AgO2)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: 10.17188/1717430
title: Materials Data on Rb2LuCuCl6 by Materials Project

description: Rb2LuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent LuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.65 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.59 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Lu3+, and one Cu1+ atom.
DOI: 10.17188/1717432
title: Materials Data on Rb2CoO3 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: 10.17188/1717434
title: Materials Data on Ho2Re3Si5 by Materials Project

description: Ho2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Ho–Si bond distances ranging from 2.84–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.46–2.55 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.70 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ho3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Ho3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.77 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.66 Å.
DOI: 10.17188/1717435
title: Materials Data on Ni2GeP by Materials Project

description: Ni2GeP is Modderite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni, four equivalent Ge, and two equivalent P atoms. Both Ni–Ni bond lengths are 2.50 Å. There are a spread of Ni–Ge bond distances ranging from 2.41–2.48 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni, two equivalent Ge, and four equivalent P atoms. Both Ni–Ni bond lengths are 2.49 Å. There are one shorter (2.46 Å) and one longer (2.54 Å) Ni–Ge bond lengths. There are a spread of Ni–P bond distances ranging from 2.26–2.38 Å. Ge is bonded in a 6-coordinate geometry to six Ni atoms. P is bonded in a 6-coordinate geometry to six Ni atoms.
DOI: 10.17188/1717437
title: Materials Data on Tb2In8Co by Materials Project

description: Tb2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve In atoms to form TbIn12 cuboctahedra that share corners with eight equivalent TbIn12 cuboctahedra, edges with twelve InTb4In8 cuboctahedra, faces with five equivalent TbIn12 cuboctahedra, and faces with eight InTb4In8 cuboctahedra. There are a spread of Tb–In bond distances ranging from 3.23–3.29 Å. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.73 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.87–3.28 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven In atoms. Both In–Tb bond lengths are 3.23 Å. There are two shorter (3.22 Å) and four longer (3.28 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Tb and eight In atoms to form distorted InTb4In8 cuboctahedra that share corners with eight equivalent InTb4In8 cuboctahedra, edges with four equivalent TbIn12 cuboctahedra, edges with eight equivalent InTb4In8 cuboctahedra, faces with four equivalent TbIn12 cuboctahedra, and faces with nine InTb4In8 cuboctahedra. All In–In bond lengths are 3.30 Å. In the fourth In site, In is bonded to four equivalent Tb and eight In atoms to form distorted InTb4In8 cuboctahedra that share corners with four equivalent InTb4In8 cuboctahedra, edges with eight equivalent TbIn12 cuboctahedra, edges with eight equivalent InTb4In8 cuboctahedra, faces with four equivalent TbIn12 cuboctahedra, and faces with twelve InTb4In8 cuboctahedra. All In–In bond lengths are 3.28 Å.
DOI: 10.17188/1717438
title: Materials Data on CaCrF4 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: 10.17188/1717440
title: Materials Data on ZnWO4 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: 10.17188/1717441
title: Materials Data on Mg3Si4(NiO7)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