cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759387
title: Materials Data on Th2Fe17C by Materials Project

description: Th2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Th–Fe bond distances ranging from 3.05–3.34 Å. The Th–C bond length is 2.62 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form distorted FeTh3Fe9 cuboctahedra that share corners with seventeen FeTh3Fe9 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with seven FeTh3Fe9 cuboctahedra, faces with fourteen FeTh3Fe9 cuboctahedra, and a faceface with one CTh2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.71 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.69 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form FeTh2Fe10 cuboctahedra that share corners with twelve FeTh3Fe9 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with eight FeTh2Fe10 cuboctahedra, and faces with twelve FeTh3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.43 Å) and two longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with eighteen FeTh3Fe9 cuboctahedra, edges with six FeTh2Fe10 cuboctahedra, faces with fourteen FeTh3Fe9 cuboctahedra, and faces with two equivalent CTh2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.65 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Th and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.73 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.45 Å. The Fe–C bond length is 1.86 Å. In the seventh Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form distorted FeTh2Fe10 cuboctahedra that share corners with sixteen FeTh3Fe9 cuboctahedra, corners with two equivalent CTh2Fe4 octahedra, edges with four FeTh3Fe9 cuboctahedra, an edgeedge with one CTh2Fe4 octahedra, and faces with fifteen FeTh3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–30°. The Fe–Fe bond length is 2.45 Å. C is bonded to two equivalent Th and four Fe atoms to form CTh2Fe4 octahedra that share corners with eighteen FeTh2Fe10 cuboctahedra, edges with four equivalent FeTh2Fe10 cuboctahedra, and faces with eight FeTh2Fe10 cuboctahedra.
DOI: 10.17188/1759389
title: Materials Data on NaH4IO7 by Materials Project

description: NaH4O7I crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share edges with three equivalent IO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.98 Å. In the third O site, O is bonded in a distorted water-like geometry to one Na and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one H, and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.94 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.97 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.95 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with three equivalent NaO7 pentagonal bipyramids.
DOI: 10.17188/1759390
title: Materials Data on VO3 by Materials Project

description: VO3 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of two VO3 ribbons oriented in the (0, 0, 1) direction. V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.72–2.21 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent V and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one V and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent V atoms.
DOI: 10.17188/1759391
title: Materials Data on ThCd(MoO4)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: 10.17188/1759394
title: Materials Data on CeAlO2 by Materials Project

description: CeAlO2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.62 Å) Ce–O bond lengths. Al is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Ce and two equivalent Al atoms to form a mixture of corner, edge, and face-sharing OCe4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O site, O is bonded to four equivalent Ce and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing OCe4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1759395
title: Materials Data on BaAlCuSnO5 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: 10.17188/1759396
title: Materials Data on Ba2HgS5 by Materials Project

description: Ba2HgS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.52 Å. Hg2+ is bonded in a distorted linear geometry to four S+1.20- atoms. There are a spread of Hg–S bond distances ranging from 2.37–3.30 Å. There are four inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent S+1.20- atoms. Both S–S bond lengths are 2.09 Å. In the second S+1.20- site, S+1.20- is bonded to four equivalent Ba2+ and one Hg2+ atom to form distorted corner-sharing SBa4Hg trigonal bipyramids. In the third S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Hg2+, and one S+1.20- atom.
DOI: 10.17188/1759397
title: Materials Data on Hf2CuSi4 by Materials Project

description: Hf2CuSi4 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.70–2.97 Å. In the second Hf site, Hf is bonded to four equivalent Cu and eight Si atoms to form distorted HfCu4Si8 cuboctahedra that share corners with four equivalent HfCu4Si8 cuboctahedra, edges with four equivalent HfCu4Si8 cuboctahedra, edges with eight equivalent CuHf4Cu4Si4 cuboctahedra, faces with four equivalent HfCu4Si8 cuboctahedra, and faces with four equivalent CuHf4Cu4Si4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.02 Å) Hf–Cu bond lengths. There are four shorter (2.73 Å) and four longer (2.77 Å) Hf–Si bond lengths. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Si atoms to form CuHf4Cu4Si4 cuboctahedra that share corners with four equivalent CuHf4Cu4Si4 cuboctahedra, edges with eight equivalent HfCu4Si8 cuboctahedra, faces with four equivalent HfCu4Si8 cuboctahedra, and faces with eight equivalent CuHf4Cu4Si4 cuboctahedra. All Cu–Cu bond lengths are 2.60 Å. All Cu–Si bond lengths are 2.41 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six equivalent Hf and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Hf and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Hf and four equivalent Si atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Cu atoms.
DOI: 10.17188/1759398
title: Materials Data on Mn2NbFeO6 by Materials Project

description: NbMn2FeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.96 Å) and three longer (2.11 Å) Nb–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.40 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.31 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.98 Å) and three longer (2.15 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+, two Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+, two Mn2+, and one Fe3+ atom.
DOI: 10.17188/1759399
title: Materials Data on Li2Mn2CrO6 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: 10.17188/1759400
title: Materials Data on Ti(CrS2)2 by Materials Project

description: Ti(CrS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, a faceface with one TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cr2+ atoms. In the second S2- site, S2- is bonded to one Ti4+ and four Cr2+ atoms to form distorted edge-sharing STiCr4 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cr2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cr2+ atoms.
DOI: 10.17188/1759401
title: Materials Data on BaY2Si2O7F2 by Materials Project

description: BaY2(Si2O7)F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.07 Å. There are one shorter (2.64 Å) and one longer (2.74 Å) Ba–F bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. There are a spread of Y–F bond distances ranging from 2.22–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1759402
title: Materials Data on NaLi3Ti2Fe2(PO4)6 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: 10.17188/1759403
title: Materials Data on KV6O11 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: 10.17188/1759404
title: Materials Data on Mn2(CN2)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: 10.17188/1759405
title: Materials Data on Na2Sb8S13O2 by Materials Project

description: Na2Sb8S13O2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Na2Sb8S13O2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 2-coordinate geometry to four S2- and two O2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.34 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–O bond lengths. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.53 Å) Sb–S bond lengths. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.50 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.53 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sb+3.50+ and two O2- atoms. There are one shorter (3.16 Å) and one longer (3.55 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+3.50+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb+3.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to two Sb+3.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Na1+ and one S2- atom.
DOI: 10.17188/1759406
title: Materials Data on LiFeP2O7 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: 10.17188/1759407
title: Materials Data on Mg2ZnIr by Materials Project

description: Mg2IrZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2IrZn ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Ir and one Zn atom. The Mg–Ir bond length is 2.51 Å. The Mg–Zn bond length is 2.76 Å. Ir is bonded in a linear geometry to two equivalent Mg atoms. Zn is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1759408
title: Materials Data on DyPaO4 by Materials Project

description: PaDyO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Dy–O bond lengths are 2.37 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy2Pa2 tetrahedra.
DOI: 10.17188/1759409
title: Materials Data on Li3Nb2CrO6 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: 10.17188/1759411
title: Materials Data on CuP4S3Br by Materials Project

description: CuBrP4S3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuBr ribbons oriented in the (1, 0, 0) direction. In each CuBr ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a water-like geometry to two Br1- atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a water-like geometry to two Br1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms.
DOI: 10.17188/1759412
title: Materials Data on Y(CO2)4 by Materials Project

description: Y(CO2)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Y(CO2)4 sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.46 Å) Y–O bond lengths. C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one C+3.25+ atom.
DOI: 10.25345/c55j6v
title: MassIVE MSV000086812 - Proteomic profiles of PDAC LCM sub-tumour microenvironments
title: OCT-embedded PDAC tissues were assessed for stromal and tumour epithelial regions which were both laser-capture microdissected from 33 patients. Integration of these proteomic profiles with transcriptomic data lead to the identification of two spatially confined tumour microenvironment programs: deserted and reactive.