cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738689
title: Materials Data on MnBiO3 by Materials Project

description: BiMnO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.78 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two Mn3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1738690
title: Materials Data on V2CrO6 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: 10.17188/1738691
title: Materials Data on PNO3 by Materials Project

description: PO3N crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight nitroxyl molecules, and four P2O5 clusters. In each P2O5 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.73 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1738692
title: Materials Data on Li5V3(FeO5)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: 10.17188/1738693
title: Materials Data on Sm12Al7Si by Materials Project

description: Sm12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Sm–Al bond distances ranging from 3.12–3.44 Å. The Sm–Si bond length is 3.05 Å. In the second Sm site, Sm is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Sm–Al bond distances ranging from 3.22–3.58 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Sm–Al bond distances ranging from 3.07–3.77 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to nine Sm and one Al atom. The Al–Al bond length is 2.79 Å. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. In the third Al site, Al is bonded in a 9-coordinate geometry to nine Sm atoms. Si is bonded in a 8-coordinate geometry to eight equivalent Sm atoms.
DOI: 10.17188/1738694
title: Materials Data on Nb5CoN9 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: 10.17188/1738695
title: Materials Data on RbFeBr4 by Materials Project

description: RbFeBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.59–4.08 Å. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.34–2.37 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Rb1+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Fe3+ atom.
DOI: 10.17188/1738698
title: Materials Data on Cs3Li2Ga(MoO4)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: 10.17188/1738699
title: Materials Data on Zn3SbN 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: 10.17188/1738700
title: Materials Data on La5Sn3C by Materials Project

description: La5Sn3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All La–Sn bond lengths are 3.36 Å. In the second La site, La is bonded in a 2-coordinate geometry to five equivalent Sn and two equivalent C atoms. There are a spread of La–Sn bond distances ranging from 3.40–3.92 Å. Both La–C bond lengths are 2.66 Å. Sn is bonded in a 9-coordinate geometry to nine La atoms. C is bonded to six equivalent La atoms to form face-sharing CLa6 octahedra.
DOI: 10.17188/1738701
title: Materials Data on Mg2AsO5 by Materials Project

description: Mg2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent MgO5 trigonal bipyramids, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the second Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Mg–O bond distances ranging from 2.00–2.06 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–65°. All As–O bond lengths are 1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three Mg atoms. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Mg and one As atom.
DOI: 10.17188/1738702
title: Materials Data on Na4Co2O5 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: 10.17188/1738703
title: Materials Data on BaLu2NiO5 by Materials Project

description: Lu2BaNiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent LuO7 pentagonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent NiO5 trigonal bipyramids, a faceface with one LuO7 pentagonal bipyramid, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.27–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent NiO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.26–2.33 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five equivalent LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Lu3+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Ni octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Ni2+ atom.
DOI: 10.17188/1738704
title: Materials Data on Li3TiFe3O8 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: 10.17188/1738705
title: Materials Data on Gd3AlN by Materials Project

description: (Gd3Al)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Gd3Al framework. In the Gd3Al framework, Gd is bonded in a linear geometry to two equivalent Al atoms. Both Gd–Al bond lengths are 2.74 Å. Al is bonded to six equivalent Gd atoms to form corner-sharing AlGd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738706
title: Materials Data on LiRuN by Materials Project

description: LiRuN is Rutile-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.13 Å) Li–N bond lengths. Ru2+ is bonded in a distorted trigonal planar geometry to three equivalent N3- atoms. There is one shorter (1.93 Å) and two longer (2.00 Å) Ru–N bond length. N3- is bonded to three equivalent Li1+ and three equivalent Ru2+ atoms to form a mixture of edge and corner-sharing NLi3Ru3 octahedra. The corner-sharing octahedral tilt angles are 49°.
DOI: 10.17188/1738708
title: Materials Data on Li2Sm2Ge3 by Materials Project

description: Li2Sm2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Sm and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing LiSm3Ge4 tetrahedra. There are one shorter (3.11 Å) and two longer (3.15 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.56–2.72 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.11–3.31 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.17 Å) Sm–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sm, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Sm atoms.
DOI: 10.17188/1738709
title: Materials Data on ZnS 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: 10.17188/1738711
title: Materials Data on MgSiO3 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: 10.17188/1738713
title: Materials Data on Ba4SiSb2Se11 by Materials Project

description: Ba4SiSb2Se11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ten Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.91 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share an edgeedge with one SbSe5 square pyramid. There are a spread of Si–Se bond distances ranging from 2.28–2.30 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.61–3.20 Å. In the second Sb5+ site, Sb5+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share an edgeedge with one SiSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.58–3.17 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Sb5+, and two equivalent Se2- atoms. There are one shorter (2.44 Å) and one longer (3.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing SeBa4Sb square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sb5+ atoms. In the fourth Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing SeBa4Sb square pyramids. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ba2+, one Si4+, one Sb5+, and one Se2- atom. The Se–Se bond length is 3.39 Å. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Si4+ atom to form distorted SeBa4Si square pyramids that share corners with four SeBa4Sb square pyramids, edges with three SeBa4Sb square pyramids, and a faceface with one SeBa4Si square pyramid. In the seventh Se2- site, Se2- is bonded to four equivalent Ba2+ and one Si4+ atom to form a mixture of distorted edge and face-sharing SeBa4Si square pyramids. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.41 Å. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and five Se2- atoms.
DOI: 10.17188/1738715
title: Materials Data on Rb2Th(NO3)6 by Materials Project

description: Rb2Th(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.34 Å. Th4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Th–O bond distances ranging from 2.58–2.62 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Th4+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Th4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom.
DOI: 10.17188/1738717
title: Materials Data on Mn4VSe5 by Materials Project

description: VMn4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent VSe6 octahedra, and edges with six equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–Se bond lengths are 2.66 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three equivalent VSe6 octahedra, corners with three equivalent MnSe6 octahedra, edges with three equivalent VSe6 octahedra, and edges with nine MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.68 Å) and three longer (2.74 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.70 Å) and three longer (2.72 Å) Mn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent V2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SeMn3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third Se2- site, Se2- is bonded to six equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SeMn6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1738718
title: Materials Data on CeHgPd by Materials Project

description: CePdHg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to five Pd and six Hg atoms. There are four shorter (3.10 Å) and one longer (3.14 Å) Ce–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Ce–Hg bond lengths. In the second Ce site, Ce is bonded in a 11-coordinate geometry to five Pd and six Hg atoms. There are four shorter (3.09 Å) and one longer (3.13 Å) Ce–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Ce–Hg bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Hg atoms. All Pd–Hg bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six Hg atoms. All Pd–Hg bond lengths are 2.85 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to six Ce and four Pd atoms. In the second Hg site, Hg is bonded in a distorted q6 geometry to six Ce and four Pd atoms.