cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716945
title: Materials Data on K2Mo2P2O11 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: 10.17188/1716946
title: Materials Data on TbAlGe by Materials Project

description: TbAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to five equivalent Al and four equivalent Ge atoms. There are a spread of Tb–Al bond distances ranging from 3.04–3.15 Å. All Tb–Ge bond lengths are 3.19 Å. Al is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Ge atoms. All Al–Ge bond lengths are 2.72 Å. Ge is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Al atoms.
DOI: 10.17188/1716949
title: Materials Data on Zr2P4O17 by Materials Project

description: (Zr(PO4)2)4O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one water molecule and one Zr(PO4)2 sheet oriented in the (0, 1, 0) direction. In the Zr(PO4)2 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Zr–O bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one P atom. In the second O site, O is bonded in a linear geometry to one Zr and one P atom. In the third O site, O is bonded in a linear geometry to one Zr and one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one P atom. In the sixth O site, O is bonded in a linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1716950
title: Materials Data on K5V3F14 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: 10.17188/1716951
title: Materials Data on Cs2BiAuBr6 by Materials Project

description: Cs2AuBiBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.05 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.84 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.89 Å. Br1- is bonded to four equivalent Cs1+, one Au1+, and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4BiAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1716952
title: Materials Data on VCoAs by Materials Project

description: VCoAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V2+ is bonded to five equivalent As3- atoms to form distorted VAs5 square pyramids that share corners with eight equivalent VAs5 square pyramids, corners with eight equivalent CoAs4 tetrahedra, edges with six equivalent VAs5 square pyramids, and edges with six equivalent CoAs4 tetrahedra. There are a spread of V–As bond distances ranging from 2.51–2.65 Å. Co1+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with eight equivalent VAs5 square pyramids, corners with eight equivalent CoAs4 tetrahedra, edges with six equivalent VAs5 square pyramids, and edges with two equivalent CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.32–2.34 Å. As3- is bonded in a 9-coordinate geometry to five equivalent V2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1716954
title: Materials Data on VF4 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: 10.17188/1716955
title: Materials Data on Fe3(OF)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: 10.17188/1716958
title: Materials Data on K(IO3)2 by Materials Project

description: K(O3I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.22 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K 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 two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and two I atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.86 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1716959
title: Materials Data on Dy3Ga9Pt2 by Materials Project

description: Dy3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Ga atoms to form distorted DyGa12 cuboctahedra that share edges with two equivalent GaDy4Ga4Pt4 cuboctahedra and faces with two equivalent DyGa12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.26 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Dy–Pt bond lengths are 3.08 Å. There are a spread of Dy–Ga bond distances ranging from 3.09–3.50 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.89 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy, four equivalent Pt, and four equivalent Ga atoms to form GaDy4Ga4Pt4 cuboctahedra that share edges with two equivalent DyGa12 cuboctahedra and faces with two equivalent GaDy4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.69 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms.
DOI: 10.17188/1716962
title: Materials Data on Nd(PPt)2 by Materials Project

description: Nd(PtP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.24 Å) and four longer (3.31 Å) Nd–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Nd2+ and five P1+ atoms. There are one shorter (2.39 Å) and four longer (2.42 Å) Pt–P bond lengths. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to four equivalent Nd2+ and four equivalent P1+ atoms. All Pt–P bond lengths are 2.54 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P1+ site, P1+ is bonded to four equivalent Pt2- atoms to form a mixture of distorted edge and corner-sharing PPt4 tetrahedra.
DOI: 10.17188/1716964
title: Materials Data on Cr(PO4)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: 10.17188/1716965
title: Materials Data on Y2(GePt3)3 by Materials Project

description: Y2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Y–Pt bond distances ranging from 2.97–3.22 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Y3+ and three Ge4+ atoms. There are one shorter (2.56 Å) and two longer (2.71 Å) Pt–Ge bond lengths. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Ge4+ atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Y3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.74 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.49 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Y3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.64–2.90 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.
DOI: 10.17188/1716966
title: Materials Data on Zr2Al3Co by Materials Project

description: Zr2CoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Co, and nine equivalent Al atoms. There are three shorter (3.19 Å) and one longer (3.20 Å) Zr–Zr bond lengths. All Zr–Co bond lengths are 3.08 Å. There are three shorter (2.98 Å) and six longer (3.08 Å) Zr–Al bond lengths. Co is bonded to six equivalent Zr and six equivalent Al atoms to form CoZr6Al6 cuboctahedra that share corners with six equivalent CoZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Co2 cuboctahedra, edges with six equivalent CoZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Zr, two equivalent Co, and four equivalent Al atoms to form AlZr6Al4Co2 cuboctahedra that share corners with four equivalent CoZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Co2 cuboctahedra, edges with six equivalent AlZr6Al4Co2 cuboctahedra, faces with six equivalent CoZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Co2 cuboctahedra. All Al–Al bond lengths are 2.63 Å.
DOI: 10.17188/1716969
title: Materials Data on PuB4ClO8 by Materials Project

description: PuB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Pu5+ is bonded in a 2-coordinate geometry to two O2- and two equivalent Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Pu–O bond lengths. There are one shorter (2.86 Å) and one longer (2.91 Å) Pu–Cl bond lengths. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu5+ and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu5+ and one B3+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Pu5+ atoms.
DOI: 10.17188/1716971
title: Materials Data on Mg3B7BrO13 by Materials Project

description: Mg3B7O13Br crystallizes in the cubic F-43c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Mg–O bond lengths are 2.06 Å. Both Mg–Br bond lengths are 3.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.70 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. Br1- is bonded to six equivalent Mg2+ atoms to form corner-sharing BrMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1716972
title: Materials Data on InSbO4 by Materials Project

description: InSbO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.42 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1716973
title: Materials Data on SmCu(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: 10.17188/1716974
title: Materials Data on EuGa3Ag by Materials Project

description: EuAgGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to four equivalent Ag and twelve Ga atoms. All Eu–Ag bond lengths are 3.51 Å. There are eight shorter (3.35 Å) and four longer (3.51 Å) Eu–Ga bond lengths. Ag is bonded to four equivalent Eu and eight Ga atoms to form distorted AgEu4Ga8 cuboctahedra that share corners with four equivalent GaEu4Ga4Ag4 cuboctahedra, corners with twelve equivalent AgEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga4Ag4 cuboctahedra, faces with four equivalent AgEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Ag4 cuboctahedra. There are four shorter (2.65 Å) and four longer (3.10 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu, two equivalent Ag, and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Eu, four equivalent Ag, and four equivalent Ga atoms to form GaEu4Ga4Ag4 cuboctahedra that share corners with four equivalent AgEu4Ga8 cuboctahedra, corners with twelve equivalent GaEu4Ga4Ag4 cuboctahedra, edges with two equivalent AgEu4Ga8 cuboctahedra, faces with four equivalent AgEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Ag4 cuboctahedra.
DOI: 10.17188/1716975
title: Materials Data on LiFeO3 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: 10.17188/1716976
title: Materials Data on Cs2CoO3 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: 10.17188/1716977
title: Materials Data on Sr21Fe14O47 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: 10.17188/1716978
title: Materials Data on Li8Mn3Cr(PO4)6 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: 10.17188/1716980
title: Materials Data on CoH12C2(Br2N)2 by Materials Project

description: CoBr4(CH3NH3)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methylammonium molecules and four CoBr4 clusters. In each CoBr4 cluster, Co2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Co–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Co2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Co2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Co2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1716981
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.86 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.82 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.82 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Mg atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.