cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680384
title: Materials Data on Mg2TaMnO6 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: 10.17188/1680386
title: Materials Data on Na3SbBr6 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: 10.17188/1680387
title: Materials Data on Na2Fe(SO6)2 by Materials Project

description: Na2Fe(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Fe–O bond distances ranging from 1.83–2.15 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six 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 distorted bent 120 degrees geometry to one Na and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Fe atom.
DOI: 10.17188/1680388
title: Materials Data on Ga9Rh2 by Materials Project

description: Rh2Ga9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.46–2.70 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two equivalent Rh atoms. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh atoms. In the fourth Ga site, Ga is bonded in a distorted bent 120 degrees geometry to two equivalent Rh atoms. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh atoms.
DOI: 10.17188/1680389
title: Materials Data on HoAlGa by Materials Project

description: HoAlGa is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ga and six equivalent Al atoms to form a mixture of edge and face-sharing HoAl6Ga6 cuboctahedra. All Ho–Ga bond lengths are 3.12 Å. All Ho–Al bond lengths are 3.12 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Al atoms. All Ga–Al bond lengths are 2.57 Å. Al is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Ga atoms.
DOI: 10.17188/1680390
title: Materials Data on Li3Cr4P2O8F9 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: 10.17188/1680391
title: Materials Data on BaCa2Y6O12 by Materials Project

description: BaCa2Y6O12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.75 Å) and six longer (3.07 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with twelve YO6 octahedra, edges with three equivalent YO6 octahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–77°. All Ca–O bond lengths are 2.51 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with twelve YO6 octahedra, edges with three equivalent YO6 octahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–76°. All Ca–O bond lengths are 2.49 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four CaO6 pentagonal pyramids, edges with four YO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.26–2.37 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four CaO6 pentagonal pyramids, edges with four YO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.22–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Y3+ atoms to form distorted OBaY3 tetrahedra that share corners with seven OCa2Y3 square pyramids, corners with four equivalent OBaY3 tetrahedra, and an edgeedge with one OCa2Y3 square pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form distorted OCa2Y3 square pyramids that share corners with four equivalent OCa2Y3 square pyramids, corners with three equivalent OBaY3 tetrahedra, edges with six OCa2Y3 square pyramids, and an edgeedge with one OBaY3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form distorted OCa2Y3 square pyramids that share corners with four equivalent OCa2Y3 square pyramids, corners with four equivalent OBaY3 tetrahedra, and edges with six OCa2Y3 square pyramids.
DOI: 10.17188/1680392
title: Materials Data on OsRh2(NCl)10 by Materials Project

description: OsRh2(NCl)10 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two OsRh2(NCl)10 ribbons oriented in the (0, 1, 0) direction. Os8+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.28–2.32 Å. Rh4+ is bonded in a 5-coordinate geometry to five N+0.60- atoms. There are a spread of Rh–N bond distances ranging from 1.76–2.25 Å. There are three inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a distorted single-bond geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 2.57 Å. In the second N+0.60- site, N+0.60- is bonded in an L-shaped geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.55 Å. In the third N+0.60- site, N+0.60- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.64 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.60- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os8+ and two equivalent N+0.60- atoms.
DOI: 10.17188/1680393
title: Materials Data on LiNbFeO4 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: 10.17188/1680394
title: Materials Data on Li4V2(PO4)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: 10.17188/1680395
title: Materials Data on FeB6(CO)4 by Materials Project

description: (B)6Fe(CO)4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of forty-eight boron molecules and eight Fe(CO)4 clusters. In each Fe(CO)4 cluster, Fe3+ is bonded in a see-saw-like geometry to four C+3.25- atoms. There are a spread of Fe–C bond distances ranging from 1.79–1.82 Å. There are four inequivalent C+3.25- sites. In the first C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+3.25- site, C+3.25- is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.25- atom.
DOI: 10.17188/1680396
title: Materials Data on Sr4N3 by Materials Project

description: Sr4N3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Sr4N3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. All Sr–N bond lengths are 2.49 Å. In the fourth Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Sr–N bond lengths. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1680398
title: Materials Data on Sr3Ca5Mn8O24 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: 10.17188/1680399
title: Materials Data on LaBe13 by Materials Project

description: LaBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.16 Å. In the second Be site, Be is bonded to ten Be and two equivalent La atoms to form distorted BeLa2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeLa2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.26–2.32 Å. Both Be–La bond lengths are 3.07 Å. La is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1680400
title: Materials Data on Li3VPCO7 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: 10.17188/1680401
title: Materials Data on Zr2CdHg by Materials Project

description: Zr2HgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2HgCd ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Hg and one Cd atom. The Zr–Hg bond length is 2.91 Å. The Zr–Cd bond length is 2.97 Å. Hg is bonded in a linear geometry to two equivalent Zr atoms. Cd is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1680402
title: Materials Data on KCrN2 by Materials Project

description: KCrN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of K–N bond distances ranging from 3.03–3.38 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.34 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.76 Å. In the second Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five K1+ and two Cr5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to five K1+ and two Cr5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to four K1+ and two equivalent Cr5+ atoms.
DOI: 10.17188/1680403
title: Materials Data on Co(RhSe2)2 by Materials Project

description: Co(RhSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent RhSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Rh–Se bond distances ranging from 2.47–2.60 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent RhSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (2.47 Å) and four longer (2.50 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rh3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rh3+ and two equivalent Co2+ atoms.
DOI: 10.17188/1680404
title: Materials Data on Li2Fe(SiO3)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: 10.17188/1680405
title: Materials Data on Na4CoO4 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: 10.17188/1680406
title: Materials Data on Cd(PO5)2 by Materials Project

description: Cd(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cd(PO5)2 sheet oriented in the (-1, 0, 2) direction. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.37 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. 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 bent 150 degrees geometry to one Cd and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cd atom.
DOI: 10.17188/1680407
title: Materials Data on Li4MnCrO6 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: 10.17188/1680408
title: Materials Data on Ca2Ga2SiO7 by Materials Project

description: Ca2Ga2SiO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.38–3.03 Å. In the second 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 2.41–2.97 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.89 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Ga3+ atom to form distorted corner-sharing OCa3Ga tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one Si4+ atom.
DOI: 10.17188/1680409
title: Materials Data on MnTe2H20(CN)4 by Materials Project

description: MnH20Te2(CN)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two MnH20Te2(CN)4 ribbons oriented in the (0, 0, 1) direction. Mn2+ is bonded in a distorted square co-planar geometry to four N3- and two equivalent Te2- atoms. There are two shorter (2.27 Å) and two longer (2.32 Å) Mn–N bond lengths. Both Mn–Te bond lengths are 3.05 Å. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+1.50- site, C+1.50- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C+1.50-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Mn2+, one C+1.50-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. Te2- is bonded in a water-like geometry to one Mn2+ and one Te2- atom. The Te–Te bond length is 2.80 Å.