cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700138
title: Materials Data on GdSbMo2O9 by Materials Project

description: GdMo2SbO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.45 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 1.77–1.86 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 1.77–1.85 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Mo6+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Sb3+ atom.
DOI: 10.17188/1700139
title: Materials Data on B9Pb8O21F by Materials Project

description: Pb8B9O21F crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. In the second 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 1.37–1.40 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.24 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.27–2.88 Å. The Pb–F bond length is 2.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ and two equivalent Pb2+ atoms. F1- is bonded in an octahedral geometry to six equivalent Pb2+ atoms.
DOI: 10.17188/1700140
title: Materials Data on BaCdSbF by Materials Project

description: BaCdSbF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent F1- atoms. All Ba–Sb bond lengths are 3.70 Å. All Ba–F bond lengths are 2.72 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CdSb4 tetrahedra. All Cd–Sb bond lengths are 2.97 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cd2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1700141
title: Materials Data on Li3V3P8O29 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: 10.17188/1700142
title: Materials Data on NaV2P2O9 by Materials Project

description: NaV2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.74 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.83–2.10 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one V+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one V+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V+3.50+ and one P5+ atom.
DOI: 10.17188/1700143
title: Materials Data on CeTl by Materials Project

description: CeTl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to eight equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing CeTl8 cuboctahedra. All Ce–Tl bond lengths are 3.41 Å. Tl is bonded to eight equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing TlCe8 cuboctahedra.
DOI: 10.17188/1700144
title: Materials Data on EuSi3Ir by Materials Project

description: EuIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.38 Å) and one longer (3.45 Å) Eu–Ir bond lengths. There are a spread of Eu–Si bond distances ranging from 3.13–3.38 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Eu and five Si atoms. All Ir–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Eu, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Eu, two equivalent Ir, and two equivalent Si atoms.
DOI: 10.17188/1700145
title: Materials Data on CeSe2 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: 10.17188/1700147
title: Materials Data on W5(O2F11)2 by Materials Project

description: W5(O2F11)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four W5(O2F11)2 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one O2- and five F1- atoms to form corner-sharing WOF5 octahedra. The corner-sharing octahedral tilt angles are 32°. The W–O bond length is 1.91 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) W–F bond length. In the second W6+ site, W6+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing WO4F2 octahedra. The corner-sharing octahedral tilt angles are 32°. All W–O bond lengths are 1.93 Å. Both W–F bond lengths are 1.89 Å. O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1700148
title: Materials Data on CaMnSe2 by Materials Project

description: CaMnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Se2- atoms to form CaSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent CaSe6 octahedra, and edges with six equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–Se bond lengths are 2.94 Å. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with six equivalent CaSe6 octahedra, and edges with six equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–Se bond lengths are 2.76 Å. Se2- is bonded to three equivalent Ca2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SeCa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1700149
title: Materials Data on LiMn2F9 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: 10.17188/1700150
title: Materials Data on KRb2TlF6 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: 10.17188/1700151
title: Materials Data on Fe7(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: 10.17188/1700152
title: Materials Data on CrCl3O by Materials Project

description: CrOCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CrOCl3 clusters. Cr5+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Cr–O bond length is 1.57 Å. There are a spread of Cr–Cl bond distances ranging from 2.19–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. The O–Cr bond length is 1.57 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr5+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cr5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cr5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr5+ atom. The Cl–Cr bond length is 2.19 Å. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr5+ atom. The Cl–Cr bond length is 2.20 Å.
DOI: 10.17188/1700153
title: Materials Data on NaGdHg2 by Materials Project

description: NaGdHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Na–Hg bond lengths are 3.21 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Gd–Hg bond lengths are 3.21 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Gd atoms.
DOI: 10.17188/1700154
title: Materials Data on KPdN 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: 10.17188/1700155
title: Materials Data on PBr by Materials Project

description: BrP is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. P is bonded in a body-centered cubic geometry to eight equivalent Br atoms. There are four shorter (2.95 Å) and four longer (3.00 Å) P–Br bond lengths. Br is bonded in a body-centered cubic geometry to eight equivalent P atoms.
DOI: 10.17188/1700156
title: Materials Data on LaSe2O9 by Materials Project

description: LaSe2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one La atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one La atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent La and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one Se atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom.
DOI: 10.17188/1700157
title: Materials Data on Ca7InN4 by Materials Project

description: Ca7InN4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted trigonal planar geometry to one In and three N atoms. The Ca–In bond length is 3.76 Å. There are two shorter (2.35 Å) and one longer (2.44 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded to six N atoms to form edge-sharing CaN6 octahedra. There are two shorter (2.63 Å) and four longer (2.66 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to one In and three N atoms. The Ca–In bond length is 3.59 Å. There are one shorter (2.39 Å) and two longer (2.40 Å) Ca–N bond lengths. In the fourth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to one In and three N atoms. The Ca–In bond length is 3.59 Å. There are a spread of Ca–N bond distances ranging from 2.37–2.41 Å. In is bonded in a 12-coordinate geometry to six Ca atoms. There are two inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.
DOI: 10.17188/1700158
title: Materials Data on Y4NiSn8 by Materials Project

description: Y4NiSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.19–3.51 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.16–3.38 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Y–Ni bond lengths are 3.44 Å. There are a spread of Y–Sn bond distances ranging from 3.27–3.67 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.18–3.47 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.46–2.53 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Y, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.94 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Y and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Y and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Y and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Y, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to four Y, two equivalent Ni, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms.
DOI: 10.17188/1700159
title: Materials Data on Ca4TiMn3O11 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: 10.17188/1700160
title: Materials Data on KCuO by Materials Project

description: KCuO crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are three shorter (2.75 Å) and one longer (2.85 Å) K–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing OK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°.
DOI: 10.17188/1700161
title: Materials Data on Rb2MnAgF6 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: 10.17188/1700162
title: Materials Data on KAlSiO4 by Materials Project

description: KAlSiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.10 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.12 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Al3+, and one Si4+ atom.