cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683948
title: Materials Data on Cs3IO5 by Materials Project

description: Cs3O5I crystallizes in the orthorhombic Pnna 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 O atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.54 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.60 Å. In the third Cs site, Cs is bonded to five O atoms to form CsO5 square pyramids that share corners with five equivalent IO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.93–3.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a 1-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.88 Å. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with five equivalent CsO5 square pyramids.
DOI: 10.17188/1683951
title: Materials Data on Tb2WO6 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: 10.17188/1683952
title: Materials Data on V(SO4)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: 10.17188/1683954
title: Materials Data on Ba2YCr3O7 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: 10.17188/1683956
title: Materials Data on CdP2(HO2)4 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: 10.17188/1683958
title: Materials Data on Sr8Mn3N8 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: 10.17188/1683960
title: Materials Data on VF5 by Materials Project

description: VF5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four vanadium pentafluoride molecules. V5+ is bonded in a distorted trigonal bipyramidal geometry to five F1- atoms. There is one shorter (1.75 Å) and four longer (1.77 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1683962
title: Materials Data on Tl3Cd by Materials Project

description: CdTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Cd–Tl bond lengths are 3.39 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Tl–Tl bond lengths are 3.39 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1683964
title: Materials Data on Na2Mn2Si2O7 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: 10.17188/1683965
title: Materials Data on Ho2SbO2 by Materials Project

description: Ho2SbO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. There are two shorter (3.45 Å) and two longer (3.56 Å) Ho–Sb bond lengths. There are one shorter (2.21 Å) and three longer (2.22 Å) Ho–O bond lengths. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Ho3+ atoms. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1683966
title: Materials Data on Ho5Pt3 by Materials Project

description: Ho5Pt3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Ho–Pt bond lengths are 3.02 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.89–3.32 Å. Pt is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1683967
title: Materials Data on CeN3O13 by Materials Project

description: CeN3O13 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CeN3O13 ribbons oriented in the (0, 0, 1) direction. Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.75 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.27 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.28 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ce atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one Ce atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one Ce atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ce and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ce atom.
DOI: 10.17188/1683968
title: Materials Data on HI3 by Materials Project

description: HI3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two HI3 clusters. H is bonded in a single-bond geometry to one I atom. The H–I bond length is 1.65 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one I atom. The I–I bond length is 2.72 Å. In the second I site, I is bonded in a single-bond geometry to one H and one I atom. The I–I bond length is 3.45 Å. In the third I site, I is bonded in a bent 150 degrees geometry to two I atoms.
DOI: 10.17188/1683969
title: Materials Data on Pd3N by Materials Project

description: Pd3N crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to two equivalent Pd and four equivalent N atoms. Both Pd–Pd bond lengths are 2.43 Å. All Pd–N bond lengths are 2.71 Å. N is bonded to twelve equivalent Pd atoms to form a mixture of face and edge-sharing NPd12 cuboctahedra.
DOI: 10.17188/1683970
title: Materials Data on MgSbRh2 by Materials Project

description: MgRh2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgRh2Sb ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Rh atoms. Both Mg–Rh bond lengths are 2.67 Å. Rh is bonded in a linear geometry to one Mg and one Sb atom. The Rh–Sb bond length is 2.38 Å. Sb is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1683972
title: Materials Data on Tb2AlNi2 by Materials Project

description: Tb2Ni2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Al atoms. There are two shorter (2.91 Å) and four longer (2.96 Å) Tb–Ni bond lengths. There are two shorter (3.22 Å) and two longer (3.26 Å) Tb–Al bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.48 Å. Both Ni–Al bond lengths are 2.54 Å. Al is bonded to eight equivalent Tb and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing AlTb8Ni4 cuboctahedra.
DOI: 10.17188/1683973
title: Materials Data on CeSiIr2 by Materials Project

description: CeIr2Si crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. In the second Ir site, Ir is bonded to four Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. In the third Ir site, Ir is bonded in a 1-coordinate geometry to six equivalent Ce, two equivalent Ir, and one Si atom. Both Ir–Ir bond lengths are 2.60 Å. The Ir–Si bond length is 2.39 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms.
DOI: 10.17188/1683974
title: Materials Data on Mg16Al12Pt by Materials Project

description: Mg16PtAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg, one Pt, and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. The Mg–Pt bond length is 2.95 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.20 Å. In the second Mg site, Mg is bonded to seven Mg and five Al atoms to form a mixture of distorted corner and edge-sharing MgMg7Al5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.09 Å. There are three shorter (3.05 Å) and two longer (3.08 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are two shorter (3.03 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.02–3.36 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, one Pt, and twelve Al atoms. The Mg–Pt bond length is 2.63 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.31 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.88–3.08 Å. Pt is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Pt–Al bond lengths are 2.78 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Pt, and three Al atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Al–Al bond lengths.
DOI: 10.17188/1683975
title: Materials Data on SrPrAl3O7 by Materials Project

description: SrPrAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.91 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OSrPr2Al tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OPr2Al2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Pr3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Pr3+, and two Al3+ atoms.
DOI: 10.17188/1683976
title: Materials Data on MgZrAg2 by Materials Project

description: MgZrAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgZrAg2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ag atoms. Both Mg–Ag bond lengths are 2.69 Å. Zr is bonded in a linear geometry to two equivalent Ag atoms. Both Zr–Ag bond lengths are 2.85 Å. Ag is bonded in a linear geometry to one Mg and one Zr atom.
DOI: 10.17188/1683977
title: Materials Data on Li5V3P8O29 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: 10.17188/1683978
title: Materials Data on Gd12Co6Pb by Materials Project

description: Gd12Co6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Gd is bonded in a 1-coordinate geometry to four equivalent Co and one Pb atom. There are a spread of Gd–Co bond distances ranging from 2.68–3.54 Å. The Gd–Pb bond length is 3.54 Å. Co is bonded in a 2-coordinate geometry to eight equivalent Gd and one Co atom. The Co–Co bond length is 2.20 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent Gd atoms.
DOI: 10.17188/1683979
title: Materials Data on Mg(ZnN)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: 10.17188/1683981
title: Materials Data on BiOs3(CO)9 by Materials Project

description: Os3Bi(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os3Bi(CO)9 clusters. there are three inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded in a 3-coordinate geometry to three C+2.22+ and one Bi3+ atom. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. The Os–Bi bond length is 2.82 Å. In the second Os+1.67- site, Os+1.67- is bonded in a 3-coordinate geometry to three C+2.22+ and one Bi3+ atom. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. The Os–Bi bond length is 2.82 Å. In the third Os+1.67- site, Os+1.67- is bonded in a 3-coordinate geometry to three C+2.22+ and one Bi3+ atom. There is one shorter (1.89 Å) and two longer (1.91 Å) Os–C bond length. The Os–Bi bond length is 3.07 Å. There are nine inequivalent C+2.22+ sites. In the first C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the eighth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.67- and one O2- atom. The C–O bond length is 1.16 Å. Bi3+ is bonded in a 3-coordinate geometry to three Os+1.67- atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom.
DOI: 10.17188/1683983
title: Materials Data on V6Zn3(FeO6)4 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: 10.17188/1683984
title: Materials Data on Ni2Mo3N by Materials Project

description: Ni2Mo3N is beta Sn-like structured and crystallizes in the cubic P4_132 space group. The structure is zero-dimensional and consists of four Ni2Mo3N clusters. Mo is bonded in a single-bond geometry to one N atom. The Mo–N bond length is 1.97 Å. Ni is bonded in a single-bond geometry to one N atom. The Ni–N bond length is 2.01 Å. N is bonded in a trigonal bipyramidal geometry to three equivalent Mo and two equivalent Ni atoms.
DOI: 10.17188/1683985
title: Materials Data on La2MoO5 by Materials Project

description: La2MoO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.61 Å. Mo4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Mo tetrahedra and edges with six OLa4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent La3+ and one Mo4+ atom to form a mixture of distorted edge and corner-sharing OLa3Mo tetrahedra.
DOI: 10.17188/1683986
title: Materials Data on LiVMoO6 by Materials Project

description: LiVMoO6 is Brookite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.40 Å. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.17 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mo6+ atom.