cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712394
title: Materials Data on VSiO3 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: 10.17188/1712395
title: Materials Data on CsThMo2ClO8 by Materials Project

description: CsTh(MoO4)2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.67 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.71 Å. Th4+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Th–O bond distances ranging from 2.40–2.45 Å. The Th–Cl bond length is 2.84 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.19 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.44 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Th4+, one Mo6+, and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.61 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.17 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Mo6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Th4+, and six O2- atoms.
DOI: 10.17188/1712396
title: Materials Data on Ca2B5ClO10 by Materials Project

description: Ca2B5O10Cl crystallizes in the triclinic P1 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 seven O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.39–2.83 Å. The Ca–Cl bond length is 3.23 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Cl atom. The O–Cl bond length is 1.68 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. Cl is bonded in a distorted single-bond geometry to one Ca and one O atom.
DOI: 10.17188/1712397
title: Materials Data on Li24Ti7Cr5O36 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: 10.17188/1712398
title: Materials Data on Li3VSi2O7 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: 10.17188/1712399
title: Materials Data on MnCdTe by Materials Project

description: CdMnTe is Khatyrkite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to two equivalent Mn, four equivalent Cd, and four equivalent Te atoms. Both Mn–Mn bond lengths are 2.61 Å. There are a spread of Mn–Cd bond distances ranging from 2.78–2.84 Å. There are a spread of Mn–Te bond distances ranging from 2.72–2.82 Å. Cd is bonded in a 7-coordinate geometry to four equivalent Mn and three equivalent Te atoms. There are a spread of Cd–Te bond distances ranging from 3.03–3.09 Å. Te is bonded in a 7-coordinate geometry to four equivalent Mn and three equivalent Cd atoms.
DOI: 10.17188/1712401
title: Materials Data on Na2ScSiO5 by Materials Project

description: Na2ScSiO5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.79 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sc–O bond distances ranging from 2.07–2.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one Si atom. In the second O site, O is bonded in a 6-coordinate geometry to four Na and two Sc atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Na and two Sc atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the sixth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Sc, and one Si atom. In the seventh O site, O is bonded in a distorted tetrahedral geometry to two Na, one Sc, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one Si atom.
DOI: 10.17188/1712402
title: Materials Data on BaWO4 by Materials Project

description: BaWO4 is Zircon structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.73 Å) and four longer (2.94 Å) Ba–O bond lengths. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.82 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one W6+ atom.
DOI: 10.17188/1712403
title: Materials Data on CaTaBiO5 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: 10.17188/1712404
title: Materials Data on Yb2Be2SiO7 by Materials Project

description: Be2Yb2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.66 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.67 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Be2+ and two equivalent Yb3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+ and three equivalent Yb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Yb3+, and one Si4+ atom.
DOI: 10.17188/1712405
title: Materials Data on LiFe2(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: 10.17188/1712406
title: Materials Data on Rb2TmAgCl6 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: 10.17188/1712407
title: Materials Data on BaAlGeF by Materials Project

description: BaAlGeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to four equivalent Ge and four equivalent F atoms. All Ba–Ge bond lengths are 3.54 Å. All Ba–F bond lengths are 2.66 Å. Al is bonded to four equivalent Ge atoms to form a mixture of corner and edge-sharing AlGe4 tetrahedra. All Al–Ge bond lengths are 2.64 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Al atoms. F is bonded to four equivalent Ba atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.
DOI: 10.17188/1712408
title: Materials Data on Sr(ErS2)2 by Materials Project

description: Sr(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.09–3.32 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.69–2.74 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.67–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Er3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Er3 trigonal bipyramids.
DOI: 10.17188/1712409
title: Materials Data on Hf5Si3N by Materials Project

description: Hf5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to five equivalent Si and two equivalent N atoms. There are a spread of Hf–Si bond distances ranging from 2.75–3.08 Å. Both Hf–N bond lengths are 2.31 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Hf–Si bond lengths are 2.76 Å. Si is bonded in a 9-coordinate geometry to nine Hf atoms. N is bonded to six equivalent Hf atoms to form face-sharing NHf6 octahedra.
DOI: 10.17188/1712410
title: Materials Data on TmAsSe by Materials Project

description: TmAsSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Tm–As bond distances ranging from 3.05–3.13 Å. There are a spread of Tm–Se bond distances ranging from 2.87–3.01 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.57–2.92 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Tm3+ atoms.
DOI: 10.17188/1712412
title: Materials Data on Na2TiCr(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: 10.17188/1712413
title: Materials Data on Cs2AgIrF6 by Materials Project

description: Cs2IrAgF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent IrF6 octahedra, and faces with four equivalent AgF6 octahedra. All Cs–F bond lengths are 3.21 Å. Ir3+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–F bond lengths are 2.06 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent IrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.48 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ir3+, and one Ag1+ atom.
DOI: 10.17188/1712414
title: Materials Data on Sm4FeSe6O 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: 10.17188/1712415
title: Materials Data on SrNdCoRuO6 by Materials Project

description: SrNdCoRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.47–2.77 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.80 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ru–O bond distances ranging from 1.98–2.01 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Co–O bond distances ranging from 2.03–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, one Ru5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, one Ru5+, and one Co2+ atom.
DOI: 10.17188/1712416
title: Materials Data on Ce2Bi by Materials Project

description: Ce2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Ce–Ce bond lengths are 3.22 Å. All Ce–Bi bond lengths are 3.37 Å. In the second Ce site, Ce is bonded to five equivalent Bi atoms to form a mixture of distorted edge and corner-sharing CeBi5 square pyramids. There are four shorter (3.28 Å) and one longer (3.36 Å) Ce–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1713337
title: Materials Data on HgH8C2S2(NCl)4 by Materials Project

description: HgC2H8S2(NCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgC2H8S2(NCl)4 clusters. Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.43–2.82 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.79 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.77 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one Cl1- atom. The S–S bond length is 2.03 Å. The S–Cl bond length is 3.35 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C4+ and one S2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and one S2- atom.