cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279936
title: Materials Data on Tb5NiPb3 by Materials Project

description: Tb5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Tb–Ni bond lengths are 2.77 Å. There are a spread of Tb–Pb bond distances ranging from 3.20–3.67 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Tb–Pb bond lengths are 3.28 Å. Ni is bonded to six equivalent Tb atoms to form face-sharing NiTb6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1279937
title: Materials Data on Ce5NiPb3 by Materials Project

description: Ce5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Ni and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing CeNi2Pb5 pentagonal bipyramids. Both Ce–Ni bond lengths are 2.80 Å. There are a spread of Ce–Pb bond distances ranging from 3.31–3.55 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ce–Pb bond lengths are 3.36 Å. Ni is bonded to six equivalent Ce atoms to form face-sharing NiCe6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1279938
title: Materials Data on Pu2InNi2 by Materials Project

description: Pu2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.72 Å) and four longer (2.80 Å) Pu–Ni bond lengths. All Pu–In bond lengths are 3.24 Å. Ni is bonded in a 6-coordinate geometry to six equivalent Pu, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.75 Å. Both Ni–In bond lengths are 2.86 Å. In is bonded to eight equivalent Pu and four equivalent Ni atoms to form a mixture of distorted corner and face-sharing InPu8Ni4 cuboctahedra.
DOI: 10.17188/1279939
title: Materials Data on Pu2InPt2 by Materials Project

description: Pu2Pt2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.05 Å) Pu–Pt bond lengths. All Pu–In bond lengths are 3.49 Å. Pt is bonded in a 9-coordinate geometry to six equivalent Pu and two equivalent In atoms. Both Pt–In bond lengths are 3.09 Å. In is bonded to eight equivalent Pu and four equivalent Pt atoms to form a mixture of face and corner-sharing InPu8Pt4 cuboctahedra.
DOI: 10.17188/1279940
title: Materials Data on LiV(SiO3)2 (SG:14) 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: 10.17188/1279941
title: Materials Data on MnNb2O6 (SG:60) 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: 10.17188/1279942
title: Materials Data on Sr2CoTeO6 (SG:14) 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: 10.17188/1279943
title: Materials Data on Ba4Si23 by Materials Project

description: Ba4Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Si atoms. There are eight shorter (3.34 Å) and twelve longer (3.43 Å) Ba–Si bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.52–3.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form a mixture of distorted corner and edge-sharing SiBa4Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Ba and four Si atoms. There are one shorter (2.35 Å) and three longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.51 Å.
DOI: 10.17188/1279944
title: Materials Data on BaNb2O6 by Materials Project

description: BaNb2O6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.83 Å) and two longer (2.92 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1279945
title: Materials Data on Sr2GdCoCu2O7 (SG:46) 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: 10.17188/1279947
title: Materials Data on KYb3F10 by Materials Project

description: KYb3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All K–F bond lengths are 2.75 Å. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. All Yb–F bond lengths are 2.30 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing FKYb3 tetrahedra.
DOI: 10.17188/1279948
title: Materials Data on UCl2O by Materials Project

description: UOCl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of U–O bond distances ranging from 2.23–2.36 Å. There are a spread of U–Cl bond distances ranging from 2.83–3.05 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are two shorter (2.15 Å) and one longer (2.33 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–3.07 Å. In the third U4+ site, U4+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.22 Å) and one longer (2.28 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U4+ atoms. In the third O2- site, O2- is bonded to four U4+ atoms to form distorted corner-sharing OU4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two U4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three U4+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three U4+ atoms.
DOI: 10.17188/1279949
title: Materials Data on AgSbC6N4(OF3)2 by Materials Project

description: Ag(CN)4(CO)2SbF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules, four Ag(CN)4 clusters, and four SbF6 clusters. In each Ag(CN)4 cluster, Ag1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.27 Å) and two longer (2.32 Å) Ag–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In each SbF6 cluster, Sb3- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom.
DOI: 10.17188/1279951
title: Materials Data on KTiI3 by Materials Project

description: KTiI3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.62–4.15 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent I1- atoms to form face-sharing TiI6 octahedra. All Ti–I bond lengths are 2.90 Å. In the second Ti2+ site, Ti2+ is bonded to six I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.88 Å) and three longer (2.89 Å) Ti–I bond lengths. In the third Ti2+ site, Ti2+ is bonded to six I1- atoms to form face-sharing TiI6 octahedra. There are three shorter (2.85 Å) and three longer (2.92 Å) Ti–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two Ti2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1279952
title: Materials Data on BaMo2P3O14 (SG:9) 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: 10.17188/1279953
title: Materials Data on Ce3(AgGe)4 by Materials Project

description: Ce3Ag4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Ag and six Ge atoms. There are four shorter (3.20 Å) and two longer (3.34 Å) Ce–Ag bond lengths. There are two shorter (3.19 Å) and four longer (3.20 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to eight equivalent Ag and six Ge atoms to form distorted face-sharing CeAg8Ge6 octahedra. All Ce–Ag bond lengths are 3.60 Å. There are four shorter (3.21 Å) and two longer (3.22 Å) Ce–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to five Ce, one Ag, and four Ge atoms. The Ag–Ag bond length is 2.79 Å. There are a spread of Ag–Ge bond distances ranging from 2.63–2.80 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Ce and six equivalent Ag atoms.
DOI: 10.17188/1279954
title: Materials Data on Na2MgSiO4 by Materials Project

description: Na2MgSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.40 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.36 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.95–1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra and corners with eight NaO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Si4+ atom.
DOI: 10.17188/1279955
title: Materials Data on In2Si(AgSe3)2 by Materials Project

description: Ag2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.56 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.77 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent SiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.68 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom.
DOI: 10.17188/1279957
title: Materials Data on FeGe2 by Materials Project

description: FeGe2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.41–2.60 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.43–2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Fe and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.64–2.73 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Fe and five Ge atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Ge–Ge bond lengths.
DOI: 10.17188/1279958
title: Materials Data on Rb8In11 by Materials Project

description: Rb8In11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of Rb–In bond distances ranging from 3.76–4.17 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to nine In atoms. There are a spread of Rb–In bond distances ranging from 3.93–4.27 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to six equivalent Rb and six In atoms. There are three shorter (3.11 Å) and three longer (3.35 Å) In–In bond lengths. In the second In site, In is bonded in a 10-coordinate geometry to six Rb and four In atoms. There are a spread of In–In bond distances ranging from 3.03–3.16 Å. In the third In site, In is bonded in a 10-coordinate geometry to four Rb and six In atoms.
DOI: 10.17188/1279959
title: Materials Data on Rb3Yb2(PO4)3 by Materials Project

description: Rb3Yb2(PO4)3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.91 Å) and two longer (3.01 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.35 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.11–3.26 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.32–3.55 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.36 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.27 Å) and two longer (2.37 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are four shorter (2.24 Å) and two longer (2.29 Å) Yb–O bond lengths. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.34 Å) and three longer (2.35 Å) Yb–O bond lengths. 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 two YbO6 octahedra and corners with two equivalent YbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 11–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three YbO6 octahedra and a cornercorner with one YbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–40°. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Yb3+, and one P5+ atom.
DOI: 10.17188/1279960
title: Materials Data on K4(CoO2)7 (SG:176) 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