cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745616
title: Materials Data on Ba6Fe25S27 by Materials Project

description: Ba6Fe25S27 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Ba–S bond distances ranging from 3.01–3.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four S atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with five equivalent FeS4 tetrahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–S bond distances ranging from 2.15–2.21 Å. In the second Fe site, Fe is bonded to six equivalent S atoms to form corner-sharing FeS6 octahedra. All Fe–S bond lengths are 2.33 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Fe atoms. In the second S site, S is bonded to three equivalent Ba and three equivalent Fe atoms to form distorted SBa3Fe3 octahedra that share corners with three equivalent SBa3Fe3 octahedra, edges with three equivalent SBa3Fe3 octahedra, and a faceface with one SBa6 octahedra. The corner-sharing octahedral tilt angles are 29°. In the third S site, S is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Fe atoms. In the fourth S site, S is bonded to six equivalent Ba atoms to form face-sharing SBa6 octahedra.
DOI: 10.17188/1745617
title: Materials Data on Gd2HfS5 by Materials Project

description: Gd2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–3.02 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.53–2.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted SGd2Hf2 trigonal pyramids that share corners with four equivalent SGd4Hf square pyramids, corners with four SGd4Hf trigonal bipyramids, corners with six equivalent SGd2Hf2 trigonal pyramids, an edgeedge with one SGd4Hf square pyramid, edges with four SGd4Hf trigonal bipyramids, and an edgeedge with one SGd2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Gd3+ and one Hf4+ atom to form distorted SGd4Hf trigonal bipyramids that share corners with five equivalent SGd4Hf square pyramids, corners with five SGd4Hf trigonal bipyramids, corners with four equivalent SGd2Hf2 trigonal pyramids, edges with two equivalent SGd4Hf square pyramids, edges with four equivalent SGd4Hf trigonal bipyramids, and edges with four equivalent SGd2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Gd3+ and one Hf4+ atom to form distorted SGd4Hf square pyramids that share corners with nine SGd4Hf trigonal bipyramids, corners with eight equivalent SGd2Hf2 trigonal pyramids, edges with two equivalent SGd4Hf square pyramids, edges with three SGd4Hf trigonal bipyramids, edges with two equivalent SGd2Hf2 trigonal pyramids, and a faceface with one SGd4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Gd3+ and one Hf4+ atom to form distorted SGd4Hf trigonal bipyramids that share corners with four equivalent SGd4Hf square pyramids, corners with five SGd4Hf trigonal bipyramids, corners with four equivalent SGd2Hf2 trigonal pyramids, an edgeedge with one SGd4Hf square pyramid, edges with four equivalent SGd4Hf trigonal bipyramids, edges with four equivalent SGd2Hf2 trigonal pyramids, and a faceface with one SGd4Hf square pyramid.
DOI: 10.17188/1745618
title: Materials Data on Mn2Mo3O8 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: 10.17188/1745622
title: Materials Data on MgNi(GeO3)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: 10.17188/1745623
title: Materials Data on Cs2P4Pd3O14 by Materials Project

description: Cs2Pd3P4O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.46 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pd2+, and one P5+ atom.
DOI: 10.17188/1745624
title: Materials Data on Li3Co2P5O16 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: 10.17188/1745625
title: Materials Data on Li3Fe2(BO4)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: 10.17188/1745626
title: Materials Data on Ba2BiIrO6 by Materials Project

description: Ba2BiIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent IrO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.04 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.99 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.30 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom.
DOI: 10.17188/1745627
title: Materials Data on Mg14CoC by Materials Project

description: Mg14CoC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.28 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to one Co and one C atom. The Mg–Co bond length is 2.86 Å. The Mg–C bond length is 2.23 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.47 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to two Mg, one Co, and one C atom. The Mg–Co bond length is 2.81 Å. The Mg–C bond length is 2.28 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Co atom. The Mg–Co bond length is 2.74 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Co atom. The Mg–Co bond length is 2.90 Å. Co is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a distorted pentagonal pyramidal geometry to six Mg atoms.
DOI: 10.17188/1745628
title: Materials Data on Sn3S by Materials Project

description: Sn3S is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to four equivalent Sn and four equivalent S atoms. All Sn–Sn bond lengths are 3.17 Å. All Sn–S bond lengths are 3.17 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. S is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.
DOI: 10.17188/1745630
title: Materials Data on Ba9Pr6Br34 by Materials Project

description: Ba9Pr6Br34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Br atoms. All Ba–Br bond lengths are 3.31 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Br atoms. There are a spread of Ba–Br bond distances ranging from 3.31–3.80 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight Br atoms. All Pr–Br bond lengths are 3.08 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Pr–Br bond distances ranging from 3.00–3.15 Å. There are six inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Ba atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the second Br site, Br is bonded to three Ba and one Pr atom to form BrBa3Pr tetrahedra that share corners with twelve BrBa4 tetrahedra and edges with five BrBa3Pr tetrahedra. In the third Br site, Br is bonded to three equivalent Ba and one Pr atom to form a mixture of edge and corner-sharing BrBa3Pr tetrahedra. In the fourth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Pr atoms. In the fifth Br site, Br is bonded in a 4-coordinate geometry to two equivalent Ba and two Pr atoms. In the sixth Br site, Br is bonded to two equivalent Ba and two equivalent Pr atoms to form BrBa2Pr2 tetrahedra that share corners with ten BrBa3Pr tetrahedra and edges with four BrBa4 tetrahedra.
DOI: 10.17188/1745631
title: Materials Data on MnPdAu2 by Materials Project

description: MnPdAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPdAu2 ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Au atoms. Both Mn–Au bond lengths are 2.44 Å. Pd is bonded in a linear geometry to two equivalent Au atoms. Both Pd–Au bond lengths are 2.61 Å. Au is bonded in a linear geometry to one Mn and one Pd atom.
DOI: 10.17188/1745632
title: Materials Data on InCo3N by Materials Project

description: InNCo3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Co–In bond lengths are 2.72 Å. Both Co–N bond lengths are 1.93 Å. In is bonded to twelve equivalent Co atoms to form InCo12 cuboctahedra that share corners with twelve equivalent InCo12 cuboctahedra, faces with six equivalent InCo12 cuboctahedra, and faces with eight equivalent NCo6 octahedra. N is bonded to six equivalent Co atoms to form NCo6 octahedra that share corners with six equivalent NCo6 octahedra and faces with eight equivalent InCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1745633
title: Materials Data on Mn(CdN)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: 10.17188/1745634
title: Materials Data on NaMnO3F4 by Materials Project

description: NaMnO3F4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a distorted pentagonal planar geometry to five F atoms. There are a spread of Na–F bond distances ranging from 2.17–2.40 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in an octahedral geometry to two equivalent O and four F atoms. Both Mn–O bond lengths are 1.85 Å. All Mn–F bond lengths are 1.86 Å. In the second Mn site, Mn is bonded in a distorted octahedral geometry to two equivalent O and four F atoms. Both Mn–O bond lengths are 2.49 Å. There is two shorter (1.82 Å) and two longer (1.87 Å) Mn–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to two equivalent Na and one Mn atom. In the second F site, F is bonded in a distorted T-shaped geometry to two equivalent Na and one Mn atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Na and one Mn atom. In the fourth F site, F is bonded in a single-bond geometry to one Mn atom.
DOI: 10.17188/1745635
title: Materials Data on Li2Mn(CO3)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: 10.6084/m9.figshare.3406483
title: Diamond Synchrotron Oil Shale Pyrolysis

description: Synchrotron X-ray Micro-CT Images of Oil Shale Pyrolysis (Green River Formation, Mahogany Zone)<br><br>For further information, please contact Qingyang Lin (Lewis): q.lin11@imperial.ac.uk <br><br>
DOI: 10.17188/1745636
title: Materials Data on Li2MnFe(BO3)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: 10.17188/1745637
title: Materials Data on Ba3TaFe3(SiO7)2 by Materials Project

description: Ba3TaFe3Si2O14 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.06 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent FeO4 tetrahedra. All Ta–O bond lengths are 2.00 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.89 Å) and two longer (1.93 Å) Fe–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ta5+, and one Fe3+ atom.
DOI: 10.17188/1745638
title: Materials Data on Li11Fe12(BO3)12 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: 10.17188/1745639
title: Materials Data on Eu3Zr by Materials Project

description: Eu3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to eight equivalent Eu and four equivalent Zr atoms to form EuEu8Zr4 cuboctahedra that share corners with twelve equivalent EuEu8Zr4 cuboctahedra, edges with eight equivalent ZrEu12 cuboctahedra, edges with sixteen equivalent EuEu8Zr4 cuboctahedra, faces with four equivalent ZrEu12 cuboctahedra, and faces with fourteen equivalent EuEu8Zr4 cuboctahedra. All Eu–Eu bond lengths are 3.70 Å. All Eu–Zr bond lengths are 3.70 Å. Zr is bonded to twelve equivalent Eu atoms to form ZrEu12 cuboctahedra that share corners with twelve equivalent ZrEu12 cuboctahedra, edges with twenty-four equivalent EuEu8Zr4 cuboctahedra, faces with six equivalent ZrEu12 cuboctahedra, and faces with twelve equivalent EuEu8Zr4 cuboctahedra.
DOI: 10.17188/1745640
title: Materials Data on Nd5Si3 by Materials Project

description: Nd5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing NdSi6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Nd–Si bond lengths are 3.18 Å. In the second Nd+2.40+ site, Nd+2.40+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.58 Å. Si4- is bonded in a 9-coordinate geometry to nine Nd+2.40+ atoms.
DOI: 10.17188/1745642
title: Materials Data on Nd3Ge13Ru4 by Materials Project

description: Nd3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Nd–Ru bond lengths are 3.24 Å. There are eight shorter (3.25 Å) and four longer (3.27 Å) Nd–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Nd, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 3.01 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1745643
title: Materials Data on VAg2HgO4 by Materials Project

description: VAg2HgO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. V4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.48 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.42 Å. Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one V4+, two Ag1+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Ag1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two equivalent Hg2+ atoms.