cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700940
title: Materials Data on FeAsRh by Materials Project

description: FeRhAs crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to six Rh and five As atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Fe–Rh bond lengths. There are one shorter (2.52 Å) and four longer (2.68 Å) Fe–As bond lengths. In the second Fe site, Fe is bonded in a 11-coordinate geometry to six Rh and five As atoms. There are two shorter (2.84 Å) and four longer (2.89 Å) Fe–Rh bond lengths. There are a spread of Fe–As bond distances ranging from 2.52–2.69 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to six Fe and four As atoms. There are two shorter (2.37 Å) and two longer (2.49 Å) Rh–As bond lengths. In the second Rh site, Rh is bonded in a 10-coordinate geometry to six Fe and four As atoms. There are two shorter (2.37 Å) and two longer (2.49 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Fe and three Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to three Fe and six Rh atoms.
DOI: 10.17188/1700941
title: Materials Data on Si2Ir3 by Materials Project

description: Ir3Si2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to six equivalent Ir and five Si atoms. All Ir–Ir bond lengths are 2.75 Å. There are three shorter (2.33 Å) and two longer (2.72 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 11-coordinate geometry to five Ir and six Si atoms. There are one shorter (2.54 Å) and one longer (2.91 Å) Ir–Ir bond lengths. There are three shorter (2.65 Å) and three longer (2.75 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to nine Ir atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Ir atoms.
DOI: 10.17188/1700942
title: Materials Data on K3YF6 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: 10.17188/1700943
title: Materials Data on TaCr3(AgS4)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: 10.17188/1700944
title: Materials Data on WXeOF6 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: 10.17188/1700945
title: Materials Data on Fe9Cu3O16 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: 10.17188/1700947
title: Materials Data on CaMoO2 by Materials Project

description: CaMoO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form edge-sharing CaO6 octahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Ca–O bond lengths. Mo2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.23 Å. O2- is bonded to three equivalent Ca2+ and two equivalent Mo2+ atoms to form a mixture of edge and corner-sharing OCa3Mo2 square pyramids.
DOI: 10.17188/1700948
title: Materials Data on Cu4SO12 by Materials Project

description: (Cu4SO11)2O2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two water molecules and two Cu4SO11 sheets oriented in the (0, 0, 1) direction. In each Cu4SO11 sheet, there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form 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 1.89–2.22 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.14 Å. In the third 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 1.83–2.38 Å. In the fourth 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 1.84–2.37 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cu and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S 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 trigonal non-coplanar geometry to three Cu atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Cu atoms.
DOI: 10.17188/1700949
title: Materials Data on Li4NbCo5O12 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: 10.17188/1700950
title: Materials Data on Ti4WC5 by Materials Project

description: Ti4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.17 Å) and three longer (2.18 Å) Ti–C bond lengths. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–C bond lengths are 2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W4+ atoms to form a mixture of corner and edge-sharing CTi3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1700951
title: Materials Data on Li3Mn2V5O12 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: 10.17188/1700952
title: Materials Data on LiAgPb2 by Materials Project

description: LiAgPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAgPb2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pb atoms. Both Li–Pb bond lengths are 2.86 Å. Ag is bonded in a linear geometry to two equivalent Pb atoms. Both Ag–Pb bond lengths are 2.69 Å. Pb is bonded in a linear geometry to one Li and one Ag atom.
DOI: 10.17188/1700953
title: Materials Data on NaCdPd2 by Materials Project

description: NaPd2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Na–Pd bond lengths are 2.85 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Cd atoms. All Pd–Cd bond lengths are 2.85 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1700954
title: Materials Data on NaFeO3 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: 10.17188/1700955
title: Materials Data on CsV3B2P4(H4O11)2 by Materials Project

description: CsV3B2P4(H4O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent BO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (3.19 Å) and four longer (3.30 Å) Cs–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CsO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.03 Å) and two longer (2.12 Å) V–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–71°. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one V3+, and two equivalent H1+ atoms.
DOI: 10.17188/1700956
title: Materials Data on Na(SO3)2 by Materials Project

description: Na(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. S is bonded in a trigonal planar geometry to three O atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom.
DOI: 10.17188/1700957
title: Materials Data on Li2VPHO5 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: 10.17188/1700959
title: Materials Data on Li3V2(OF)3 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: 10.17188/1700960
title: Materials Data on Ac2GaSi by Materials Project

description: Ac2GaSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Si atoms. All Ac–Ga bond lengths are 3.37 Å. All Ac–Si bond lengths are 3.37 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1700961
title: Materials Data on Li4TiCrO6 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: 10.17188/1700962
title: Materials Data on Pr2GaAg by Materials Project

description: Pr2AgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ga atoms. All Pr–Ag bond lengths are 3.26 Å. All Pr–Ga bond lengths are 3.26 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1700963
title: Materials Data on K2U(PdS2)3 by Materials Project

description: K2U(PdS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.21 Å) and four longer (3.22 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.60–3.80 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) U–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.41 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, one U4+, and two Pd2+ atoms. In the second S2- site, S2- is bonded to three K1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing SK3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–75°.
DOI: 10.17188/1700964
title: Materials Data on Ba3Na by Materials Project

description: NaBa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ba atoms to form NaBa12 cuboctahedra that share corners with four equivalent NaBa12 cuboctahedra, corners with eight equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen BaBa8Na4 cuboctahedra. There are four shorter (4.22 Å) and eight longer (4.46 Å) Na–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Na and eight Ba atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen BaBa8Na4 cuboctahedra. There are four shorter (4.22 Å) and four longer (4.46 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Na and eight equivalent Ba atoms to form BaBa8Na4 cuboctahedra that share corners with four equivalent BaBa8Na4 cuboctahedra, corners with eight equivalent NaBa12 cuboctahedra, edges with twenty-four BaBa8Na4 cuboctahedra, faces with six equivalent NaBa12 cuboctahedra, and faces with twelve BaBa8Na4 cuboctahedra.
DOI: 10.17188/1700965
title: Materials Data on Sr2Ca2IrO6 by Materials Project

description: Sr2Ca2IrO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 2.53–2.82 Å. In the second 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 2.52–2.79 Å. In the third 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 2.52–2.76 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.35 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.84 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.04–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, three Ca2+, and one Ir4+ atom to form distorted OSr2Ca3Ir octahedra that share corners with fourteen OSr2Ca3Ir octahedra, edges with two OSr3Ca2Ir octahedra, and faces with four OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the second O2- site, O2- is bonded to three Sr2+, two Ca2+, and one Ir4+ atom to form distorted OSr3Ca2Ir octahedra that share corners with twelve OSr2Ca3Ir octahedra, edges with three OSr2Ca3Ir octahedra, and faces with five OSr3Ca2Ir octahedra. The corner-sharing octahedra tilt angles range from 16–65°. In the third O2- site, O2- is bonded to three Sr2+, two Ca2+, and one Ir4+ atom to form distorted OSr3Ca2Ir octahedra that share corners with twelve OSr2Ca3Ir octahedra, edges with four OSr3Ca2Ir octahedra, and faces with four OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the fourth O2- site, O2- is bonded to three Sr2+, two Ca2+, and one Ir4+ atom to form distorted OSr3Ca2Ir octahedra that share corners with thirteen OSr2Ca3Ir octahedra, edges with three OSr2Ca3Ir octahedra, and faces with four OSr3Ca2Ir octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the fifth O2- site, O2- is bonded to three Sr2+, two Ca2+, and one Ir4+ atom to form distorted OSr3Ca2Ir octahedra that share corners with thirteen OSr2Ca3Ir octahedra, edges with four OSr3Ca2Ir octahedra, and faces with three OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, three Ca2+, and one Ir4+ atom.