cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672512
title: Materials Data on NbAlFe4 by Materials Project

description: NbFe4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Fe, and one Al atom. All Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Fe bond distances ranging from 2.75–2.90 Å. The Nb–Al bond length is 2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Al atoms to form FeAl6Fe6 cuboctahedra that share corners with twelve equivalent FeNb3Al3Fe6 cuboctahedra, edges with six equivalent FeAl6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.37 Å. All Fe–Al bond lengths are 2.80 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb3Al3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeAl6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the third Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Al atoms to form FeNb3Al3Fe6 cuboctahedra that share corners with eighteen FeAl6Fe6 cuboctahedra, edges with six equivalent FeNb3Al3Fe6 cuboctahedra, and faces with eighteen FeAl6Fe6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.71 Å) and two longer (2.82 Å) Fe–Al bond lengths. Al is bonded in a 12-coordinate geometry to one Nb, twelve Fe, and three equivalent Al atoms. All Al–Al bond lengths are 2.90 Å.
DOI: 10.17188/1672513
title: Materials Data on Li3Mn3TeO8 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: 10.17188/1672514
title: Materials Data on Ca2Mn2O5 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: 10.17188/1672515
title: Materials Data on Y4MgIr by Materials Project

description: MgY4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of corner and face-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Y bond distances ranging from 3.33–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Ir atoms. All Y–Y bond lengths are 3.53 Å. All Y–Ir bond lengths are 2.85 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Ir atoms. All Y–Y bond lengths are 3.66 Å. Both Y–Ir bond lengths are 2.83 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Ir atoms. All Y–Y bond lengths are 3.64 Å. Both Y–Ir bond lengths are 3.53 Å. Ir is bonded in a 6-coordinate geometry to nine Y atoms.
DOI: 10.17188/1672516
title: Materials Data on Al9Fe2(SiO6)4 by Materials Project

description: Fe2Al9(SiO6)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent AlO6 octahedra. There is two shorter (1.84 Å) and four longer (1.99 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe+2.50+ and three Al3+ atoms to form distorted corner-sharing OAl3Fe tetrahedra. In the second O2- site, O2- is bonded to one Fe+2.50+ and three Al3+ atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.50+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom.
DOI: 10.17188/1672517
title: Materials Data on RbMo3Cl7 by Materials Project

description: RbMo3Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.17 Å) and two longer (3.27 Å) Rb–Cl bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.51 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.49 Å) and two longer (2.50 Å) Mo–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom.
DOI: 10.17188/1672518
title: Materials Data on ZrBeRh2 by Materials Project

description: BeZrRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeZrRh2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Rh atoms. Both Be–Rh bond lengths are 2.24 Å. Zr is bonded in a linear geometry to two equivalent Rh atoms. Both Zr–Rh bond lengths are 2.25 Å. Rh is bonded in a linear geometry to one Be and one Zr atom.
DOI: 10.17188/1672519
title: Materials Data on Yb2PbSe4 by Materials Project

description: Yb2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent PbSe7 pentagonal bipyramids, corners with four equivalent YbSe6 pentagonal pyramids, edges with four equivalent YbSe6 octahedra, and edges with three equivalent PbSe7 pentagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 2.85–2.96 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form distorted YbSe6 pentagonal pyramids that share corners with four equivalent YbSe6 octahedra, corners with six equivalent PbSe7 pentagonal bipyramids, an edgeedge with one PbSe7 pentagonal bipyramid, edges with four equivalent YbSe6 pentagonal pyramids, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Yb–Se bond distances ranging from 2.88–3.04 Å. Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with four equivalent YbSe6 octahedra, corners with six equivalent YbSe6 pentagonal pyramids, edges with three equivalent YbSe6 octahedra, an edgeedge with one YbSe6 pentagonal pyramid, faces with two equivalent PbSe7 pentagonal bipyramids, and a faceface with one YbSe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–80°. There are a spread of Pb–Se bond distances ranging from 3.06–3.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Yb3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Yb3+ and one Pb2+ atom.
DOI: 10.17188/1672520
title: Materials Data on Sr7CoN6 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: 10.17188/1672521
title: Materials Data on GdB4Mo by Materials Project

description: GdMoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.70–2.84 Å. Mo3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.39–2.42 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Mo3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.83–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Gd3+, two equivalent Mo3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Mo3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Mo3+, and three B+1.50- atoms.
DOI: 10.17188/1672522
title: Materials Data on Zr3MnF6 by Materials Project

description: Zr3MnF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. In the second Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.05 Å. In the third Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.04 Å. Mn is bonded in an octahedral geometry to six F atoms. There are a spread of Mn–F bond distances ranging from 2.05–2.13 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Zr and one Mn atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Zr and one Mn atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Zr and one Mn atom.
DOI: 10.17188/1672523
title: Materials Data on BaDyFe4O7 by Materials Project

description: BaDyFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (3.18 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. All Dy–O bond lengths are 2.29 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent DyO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Dy3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Dy3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1672526
title: Materials Data on Mg5Sn by Materials Project

description: Mg5Sn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. Both Mg–Sn bond lengths are 3.12 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.38 Å. There are two shorter (3.23 Å) and one longer (3.25 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.21 Å. Both Mg–Sn bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Sn atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Sn bond length is 3.04 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.38 Å. Both Mg–Sn bond lengths are 3.22 Å. Sn is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1672527
title: Materials Data on KPt by Materials Project

description: PtK crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to six equivalent K and six equivalent Pt atoms to form distorted KK6Pt6 cuboctahedra that share corners with eighteen equivalent KK6Pt6 cuboctahedra, edges with six equivalent KK6Pt6 cuboctahedra, edges with twelve equivalent PtK6Pt6 cuboctahedra, faces with eight equivalent KK6Pt6 cuboctahedra, and faces with twelve equivalent PtK6Pt6 cuboctahedra. All K–K bond lengths are 3.00 Å. All K–Pt bond lengths are 3.19 Å. Pt is bonded to six equivalent K and six equivalent Pt atoms to form distorted PtK6Pt6 cuboctahedra that share corners with eighteen equivalent PtK6Pt6 cuboctahedra, edges with six equivalent PtK6Pt6 cuboctahedra, edges with twelve equivalent KK6Pt6 cuboctahedra, faces with eight equivalent PtK6Pt6 cuboctahedra, and faces with twelve equivalent KK6Pt6 cuboctahedra. All Pt–Pt bond lengths are 3.00 Å.
DOI: 10.17188/1672529
title: Materials Data on LiCo6(OF5)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: 10.17188/1672530
title: Materials Data on Mg16Al13 by Materials Project

description: Mg16Al13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg and seven Al atoms. There are six shorter (3.10 Å) and one longer (3.14 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a tetrahedral geometry to four equivalent Mg atoms.
DOI: 10.17188/1672531
title: Materials Data on Li3Fe3(PO4)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: 10.17188/1672533
title: Materials Data on V2O5 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: 10.17188/1672534
title: Materials Data on Re(Cl2O)2 by Materials Project

description: Re(OCl2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Re(OCl2)2 clusters. Re is bonded in a 6-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.24–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re and one Cl atom. The O–Cl bond length is 2.33 Å. In the second O site, O is bonded in a single-bond geometry to one Re atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Re and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1672535
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1672536
title: Materials Data on CaAg4(RuO3)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: 10.17188/1672537
title: Materials Data on SiO2 by Materials Project

description: SiO2 is trigonal omega-like structured and crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of three SiO2 sheets oriented in the (0, 0, 1) direction. Si4+ is bonded to six O2- atoms to form edge-sharing SiO6 octahedra. All Si–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Si4+ atoms.