cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719547
title: Materials Data on Tb6Al39V8 by Materials Project

description: Tb6V8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, three V, and thirteen Al atoms. The Tb–Tb bond length is 3.55 Å. There are two shorter (3.25 Å) and one longer (3.47 Å) Tb–V bond lengths. There are a spread of Tb–Al bond distances ranging from 3.03–3.46 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share faces with six equivalent AlTb2Al9V cuboctahedra. There are six shorter (2.66 Å) and six longer (2.80 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.52–2.74 Å. In the third V site, V is bonded to three equivalent Tb and nine Al atoms to form VTb3Al9 cuboctahedra that share corners with three equivalent VTb3Al9 cuboctahedra, edges with three equivalent AlTb2Al9V cuboctahedra, faces with two equivalent VTb3Al9 cuboctahedra, and faces with three equivalent AlTb2Al9V cuboctahedra. There are a spread of V–Al bond distances ranging from 2.67–2.78 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb, two equivalent V, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, three V, and seven Al atoms. There are one shorter (2.94 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent V and ten Al atoms. There are four shorter (2.87 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Tb, one V, and nine Al atoms to form distorted AlTb2Al9V cuboctahedra that share a cornercorner with one AlTb2Al9V cuboctahedra, an edgeedge with one AlTb2Al9V cuboctahedra, edges with two equivalent VTb3Al9 cuboctahedra, faces with three VAl12 cuboctahedra, and faces with four equivalent AlTb2Al9V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.78–2.93 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two V, and nine Al atoms. Both Al–Al bond lengths are 2.91 Å.
DOI: 10.17188/1719548
title: Materials Data on Ba3CoO5 by Materials Project

description: Ba3CoO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (3.07 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. Co4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.
DOI: 10.17188/1719550
title: Materials Data on Sr2FeReO6 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: 10.17188/1719551
title: Materials Data on Bi2Te2SeO10 by Materials Project

description: Bi2Te2SeO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.69 Å. Te6+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. Se2- is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi5+ and one Te6+ atom.
DOI: 10.17188/1719552
title: Materials Data on V4O7F5 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: 10.17188/1719553
title: Materials Data on Cu(SbO2)2 by Materials Project

description: CuSb2O4 crystallizes in the tetragonal P4_2bc space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.49 Å. Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1719554
title: Materials Data on Mn7O12 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: 10.17188/1719555
title: Materials Data on LuV2O2 by Materials Project

description: LuV2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu is bonded in a linear geometry to two equivalent O atoms. Both Lu–O bond lengths are 2.10 Å. V is bonded in a 1-coordinate geometry to three equivalent O atoms. There are one shorter (2.05 Å) and two longer (2.25 Å) V–O bond lengths. O is bonded in a rectangular see-saw-like geometry to one Lu and three equivalent V atoms.
DOI: 10.17188/1719557
title: Materials Data on Ti2Fe by Materials Project

description: Ti2Fe crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six equivalent Ti and six equivalent Fe atoms. All Ti–Ti bond lengths are 2.87 Å. All Ti–Fe bond lengths are 2.46 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to ten Ti and four equivalent Fe atoms. There are four shorter (2.96 Å) and four longer (3.01 Å) Ti–Ti bond lengths. There are two shorter (2.59 Å) and two longer (2.86 Å) Ti–Fe bond lengths. Fe is bonded in a 12-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1719558
title: Materials Data on Ni(PO3)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: 10.17188/1719559
title: Materials Data on K2TbCuCl6 by Materials Project

description: K2TbCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TbCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.67 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.64 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Tb3+, and one Cu1+ atom.
DOI: 10.17188/1719562
title: Materials Data on Li3Ni2(CO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1719563
title: Materials Data on Mn3(Co2Ge3)2 by Materials Project

description: Mn3(Co2Ge3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Ge atoms to form distorted edge-sharing MnGe8 hexagonal bipyramids. There are a spread of Mn–Ge bond distances ranging from 2.60–2.93 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Co and six Ge atoms. Both Mn–Co bond lengths are 2.53 Å. There are a spread of Mn–Ge bond distances ranging from 2.49–2.61 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Mn and six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.48–2.63 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are four shorter (2.41 Å) and two longer (2.61 Å) Co–Ge bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are four shorter (2.39 Å) and two longer (2.62 Å) Co–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to five Mn and four Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Mn, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Mn, six Co, and one Ge atom. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Mn and four Co atoms.
DOI: 10.17188/1719564
title: Materials Data on NaFe2(SiO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1719565
title: Materials Data on Li8(FeO2)5 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: 10.17188/1719566
title: Materials Data on NaCaFe(SiO3)4 by Materials Project

description: NaCaFe(SiO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.85 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.85 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 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 two equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a water-like geometry to one Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ca, and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms.
DOI: 10.17188/1719567
title: Materials Data on Ba3Sr2As3ClO12 by Materials Project

description: Ba3Sr2As3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.21 Å. Both Ba–Cl bond lengths are 3.29 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.66 Å) and three longer (3.05 Å) Sr–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, and one As5+ atom to form distorted OBaSr2As tetrahedra that share corners with two equivalent ClBa6 octahedra and edges with two equivalent OBaSr2As tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sr2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sr2+, and one As5+ atom. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent OBaSr2As tetrahedra and faces with two equivalent ClBa6 octahedra.
DOI: 10.17188/1719568
title: Materials Data on AuCl by Materials Project

description: AuCl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Au1+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.34–3.75 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Au1+ atoms.
DOI: 10.17188/1719569
title: Materials Data on Lu6Zn23 by Materials Project

description: Lu6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Zn atoms. There are eight shorter (3.07 Å) and four longer (3.19 Å) Lu–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Lu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.81 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.65 Å. In the third Zn site, Zn is bonded to four equivalent Lu and eight Zn atoms to form a mixture of face and corner-sharing ZnLu4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.75 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Lu and ten Zn atoms. All Zn–Zn bond lengths are 3.06 Å.
DOI: 10.17188/1719572
title: Materials Data on Li2Co3SnO8 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: 10.17188/1719574
title: Materials Data on Co21(GeB3)2 by Materials Project

description: Co21(B3Ge)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.48 Å. In the second Co site, Co is bonded to three equivalent B and one Ge atom to form a mixture of distorted corner and edge-sharing CoGeB3 tetrahedra. All Co–B bond lengths are 2.07 Å. The Co–Ge bond length is 2.36 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms. Ge is bonded in a distorted tetrahedral geometry to four equivalent Co atoms.
DOI: 10.17188/1719575
title: Materials Data on Er5BiAu2 by Materials Project

description: Er5Au2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Au and two equivalent Bi atoms to form corner-sharing ErBi2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Er–Au bond lengths are 3.13 Å. Both Er–Bi bond lengths are 3.25 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Bi atoms. There are one shorter (2.99 Å) and two longer (3.00 Å) Er–Au bond lengths. Both Er–Bi bond lengths are 3.38 Å. Au is bonded in a 8-coordinate geometry to eight Er atoms. Bi is bonded in a distorted q6 geometry to ten Er atoms.
DOI: 10.17188/1719577
title: Materials Data on Yb(CdAs)2 by Materials Project

description: Yb(CdAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent As3- atoms to form YbAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent YbAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Yb–As bond lengths are 3.06 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent YbAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent YbAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are three shorter (2.73 Å) and one longer (2.90 Å) Cd–As bond lengths. As3- is bonded to three equivalent Yb2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsYb3Cd4 pentagonal bipyramids.
DOI: 10.17188/1719578
title: Materials Data on V3C2 by Materials Project

description: V3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two V2C sheets oriented in the (0, 0, 1) direction and two V4C3 sheets oriented in the (0, 0, 1) direction. In each V2C sheet, there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.04 Å. In the second V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 2.04 Å. C4- is bonded to six V+2.67+ atoms to form edge-sharing CV6 octahedra. In each V4C3 sheet, there are four inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six C4- atoms to form a mixture of distorted edge and corner-sharing VC6 pentagonal pyramids. There are three shorter (2.07 Å) and three longer (2.14 Å) V–C bond lengths. In the second V+2.67+ site, V+2.67+ is bonded to six C4- atoms to form a mixture of distorted edge and corner-sharing VC6 pentagonal pyramids. There are three shorter (2.07 Å) and three longer (2.14 Å) V–C bond lengths. In the third V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 1.97 Å. In the fourth V+2.67+ site, V+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 1.97 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.67+ atoms to form a mixture of edge, corner, and face-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second C4- site, C4- is bonded to six V+2.67+ atoms to form a mixture of edge, corner, and face-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the third C4- site, C4- is bonded to six V+2.67+ atoms to form a mixture of edge, corner, and face-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1719579
title: Materials Data on MgSn3 by Materials Project

description: MgSn3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Sn atoms to form distorted MgSn6 cuboctahedra that share corners with twelve equivalent SnSn12 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and faces with two equivalent SnSn12 cuboctahedra. All Mg–Sn bond lengths are 3.19 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with six equivalent SnSn12 cuboctahedra, corners with twelve equivalent MgSn6 cuboctahedra, edges with six equivalent SnSn12 cuboctahedra, faces with two equivalent MgSn6 cuboctahedra, and faces with six equivalent SnSn12 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.48 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Sn atoms.