cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267832
title: Materials Data on RbTh2(PO4)3 by Materials Project

description: RbTh2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.24 Å. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Th4+, and one P5+ atom.
DOI: 10.17188/1267833
title: Materials Data on Lu3B5O12 by Materials Project

description: Lu3B5O12 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.43 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.51 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two B3+ atoms.
DOI: 10.17188/1267834
title: Materials Data on Na5Fe3F14 (SG:136) 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: 10.17188/1267837
title: Materials Data on NaPH4O5 by Materials Project

description: NaPH4O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms.
DOI: 10.17188/1267838
title: Materials Data on AsS3(NF3)2 by Materials Project

description: N2S3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two N2S3 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2S3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.
DOI: 10.17188/1267840
title: Materials Data on Na7SnS3(O4F)3 by Materials Project

description: Na7SnS3(O4F)3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.86 Å. Both Na–F bond lengths are 2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. All Na–O bond lengths are 2.45 Å. There are one shorter (2.36 Å) and one longer (2.42 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are three shorter (2.40 Å) and three longer (2.49 Å) Na–O bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All Sn–F bond lengths are 2.13 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. F1- is bonded to four Na1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FNa4Sn trigonal bipyramids.
DOI: 10.5517/ccdc.csd.cc21swk9
title: CCDC 1900751: Experimental Crystal Structure Determination

description: Related Article: Edwin Wagner, Joanna Wietrzyk, Mateusz Psurski, Lilianna Becan, Eliza Turlej|2020|ACS Omega|6|119|doi:10.1021/acsomega.0c03801
DOI: 10.17188/1267841
title: Materials Data on Er4Mo4O11 (SG:55) 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.13388060
title: Extended Data The relationship between procedural volume and patient outcomes for PCI.docx

description: Extended data for HRB Open Research article DOI: (10.12688/hrbopenres.13203.1)<br>
DOI: 10.17188/1267842
title: Materials Data on Cu2As2O7 by Materials Project

description: Cu2As2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with five equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent As5+ atoms.
DOI: 10.17188/1267843
title: Materials Data on Cs2NaMnF6 by Materials Project

description: Cs2NaMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent MnF6 octahedra. All Cs–F bond lengths are 3.15 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.45 Å. Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 2.00 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Mn3+ atom.
DOI: 10.17188/1267844
title: Materials Data on La3U(ClO2)3 by Materials Project

description: ULa3(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All U–O bond lengths are 2.10 Å. La3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.07–3.14 Å. O2- is bonded in a 4-coordinate geometry to one U6+ and three equivalent La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1267845
title: Materials Data on Bi2Pd3S2 by Materials Project

description: Pd3Bi2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.88 Å) and two longer (3.11 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.36 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. In the second Bi site, Bi is bonded to six equivalent Pd and two equivalent S atoms to form corner-sharing BiPd6S2 hexagonal bipyramids. Both Bi–S bond lengths are 2.97 Å. S is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pd and one Bi atom.
DOI: 10.17188/1267846
title: Materials Data on TlBiS2 by Materials Project

description: TlBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent TlS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tl–S bond lengths are 3.22 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent TlS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Bi–S bond lengths are 2.87 Å. S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1267847
title: Materials Data on RbCrF6 by Materials Project

description: RbCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent CrF6 octahedra, edges with six equivalent RbF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are six shorter (3.03 Å) and six longer (3.18 Å) Rb–F bond lengths. Cr5+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with two equivalent RbF12 cuboctahedra. All Cr–F bond lengths are 1.80 Å. F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr5+ atom.
DOI: 10.17188/1267848
title: Materials Data on CaBeB2O5 by Materials Project

description: CaBeB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.99 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with four equivalent BO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, two equivalent Be2+, and one B3+ atom.
DOI: 10.17188/1267849
title: Materials Data on RePCl8O by Materials Project

description: RePOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four RePOCl8 clusters. Re5+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Re–O bond length is 2.17 Å. There are a spread of Re–Cl bond distances ranging from 2.25–2.35 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReCl5O octahedra. The corner-sharing octahedral tilt angles are 36°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom.
DOI: 10.17188/1267850
title: Materials Data on BH11C4BrNF4 by Materials Project

description: BF4C4NH11Br is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two ac1l8ua7 molecules and two BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.5517/ccdc.csd.cc26ycp7
title: CCDC 2054019: Experimental Crystal Structure Determination

description: Related Article: Yu-Ling Sun, Xiang-Bin Han, Wen Zhang|2017|Chem.-Eur.J.|23|11126|doi:10.1002/chem.201702228
DOI: 10.17188/1267851
title: Materials Data on P2Pd2O7 by Materials Project

description: Pd2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pd2+ and one P5+ atom.
DOI: 10.17188/1267852
title: Materials Data on Ba2Fe2S2OF2 (SG:139) 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: 10.17188/1267853
title: Materials Data on NaSO4 by Materials Project

description: NaSO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There is three shorter (1.46 Å) and one longer (1.66 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.51 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom.
DOI: 10.17188/1267854
title: Materials Data on SrCrF6 by Materials Project

description: SrCrF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent F1- atoms to form SrF12 cuboctahedra that share corners with six equivalent CrF6 octahedra, edges with six equivalent SrF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are six shorter (2.70 Å) and six longer (2.80 Å) Sr–F bond lengths. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent SrF12 cuboctahedra and faces with two equivalent SrF12 cuboctahedra. All Cr–F bond lengths are 1.86 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Cr4+ atom.