cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284333
title: Materials Data on PuSi6H54(C6N)3 by Materials Project

description: PuSi6H54(C6N)3 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two schembl9738935 molecules. Pu is bonded in a trigonal planar geometry to three equivalent N atoms. All Pu–N bond lengths are 2.30 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.74 Å. In the second Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. The Si–N bond length is 1.73 Å. There are six inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. N is bonded in a trigonal planar geometry to one Pu and two Si atoms. There are eighteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1284341
title: Materials Data on Al6Bi24Cl23 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: 10.17188/1284346
title: Materials Data on NaCaAlSi2O7 by Materials Project

description: CaNaAlSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.65 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.86 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.80 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.80 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.55–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1284351
title: Materials Data on Al3H36C12N3F4 by Materials Project

description: (N(CH3)4)3(AlF)2AlF2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is zero-dimensional and consists of two difluoroaluminum molecules, four fluoroaluminum molecules, and six tetramethylammonium molecules.
DOI: 10.17188/1284355
title: Materials Data on Na5Zr4Si3(PO8)3 by Materials Project

description: Na5Zr4Si3(PO8)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.81 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.20 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1284373
title: Materials Data on CeBeSiHO5 by Materials Project

description: BeCeSiHO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form distorted BeO4 trigonal pyramids that share corners with three equivalent SiO4 tetrahedra and an edgeedge with one BeO4 trigonal pyramid. There is one shorter (1.60 Å) and three longer (1.63 Å) Be–O bond length. Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BeO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Be2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Ce3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Ce3+, and one H1+ atom.
DOI: 10.17188/1284376
title: Materials Data on Rb2PH3SeO8 by Materials Project

description: Rb2PH3SeO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 2.92–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.24 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.
DOI: 10.17188/1284378
title: Materials Data on Y2BeAlBO7 by Materials Project

description: Y2Al(BeB)O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form distorted BeO4 trigonal pyramids that share a cornercorner with one AlO5 trigonal bipyramid and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Be–O bond distances ranging from 1.55–1.78 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.76 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.78 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one BeO4 trigonal pyramid and an edgeedge with one BeO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, two Y3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Y3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, one Y3+, one Al3+, and one B3+ atom.
DOI: 10.17188/1284382
title: Materials Data on CaNb2Ga2(CuO4)3 by Materials Project

description: CaNb2Ga2(CuO4)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent NbO6 octahedra and faces with four equivalent GaO6 octahedra. All Ca–O bond lengths are 2.65 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Nb–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Ga–O bond lengths are 2.01 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nb5+, one Cu2+, and one Ga3+ atom.
DOI: 10.17188/1284384
title: Materials Data on NiH6C2(SN2)2 (SG:8) 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: 10.17188/1284385
title: Materials Data on InAgSe2 by Materials Project

description: AgInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ag–Se bond distances ranging from 2.84–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ag–Se bond distances ranging from 2.84–3.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of In–Se bond distances ranging from 2.74–2.87 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of In–Se bond distances ranging from 2.74–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth Se2- site, Se2- is bonded to three Ag1+ and three In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.
DOI: 10.17188/1284386
title: Materials Data on Fe2NiSe4 by Materials Project

description: Fe2NiSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six FeSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–Se bond distances ranging from 2.36–2.61 Å. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six FeSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–Se bond distances ranging from 2.36–2.57 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve FeSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ni–Se bond distances ranging from 2.40–2.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1284392
title: Materials Data on NaCaAlSi2O7 by Materials Project

description: CaNaAlSi2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.89 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and one Si4+ atom.