cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727810
title: Materials Data on BiTeO4 by Materials Project

description: BiTeO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.70 Å. In the second Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.52 Å. In the third Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.78 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.95–2.03 Å. In the second Te6+ site, Te6+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Te–O bond distances ranging from 1.92–2.43 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi2+ and one Te6+ atom.
DOI: 10.17188/1727811
title: Materials Data on Cs3GaI6 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: 10.17188/1727812
title: Materials Data on CsGa(SeO3)2 by Materials Project

description: CsGa(SeO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 3.10–3.43 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share edges with two equivalent CsO12 cuboctahedra and edges with six equivalent GaO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.41–3.78 Å. In the third Cs1+ site, Cs1+ is bonded to four equivalent O2- atoms to form distorted CsO4 hexagonal bipyramids that share edges with two equivalent GaO6 octahedra. All Cs–O bond lengths are 3.24 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share edges with three equivalent CsO12 cuboctahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.07 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share an edgeedge with one CsO4 hexagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one Ga3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ga3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two Cs1+, one Ga3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Ga3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Ga3+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Ga3+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom.
DOI: 10.17188/1727813
title: Materials Data on LiAg3 by Materials Project

description: LiAg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ag atoms to form a mixture of face and corner-sharing LiAg12 cuboctahedra. All Li–Ag bond lengths are 2.90 Å. Ag is bonded in a distorted square co-planar geometry to four equivalent Li atoms.
DOI: 10.17188/1727814
title: Materials Data on SrFeAsF 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: 10.17188/1727816
title: Materials Data on NbS2NO9 by Materials Project

description: (NbS2O9)2N2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules and two NbS2O9 sheets oriented in the (0, 0, 1) direction. In each NbS2O9 sheet, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.72–2.38 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of S–O bond distances ranging from 1.43–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom.
DOI: 10.17188/1727817
title: Materials Data on CoSn2(OF)6 by Materials Project

description: CoO6(SnF3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoO6 cluster and one SnF3 cluster. In the CoO6 cluster, Co is bonded in an octahedral geometry to six O atoms. There is two shorter (1.72 Å) and four longer (1.92 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Co and one O atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the SnF3 cluster, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 1.94–2.27 Å. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Sn atoms. In the second F site, F is bonded in a single-bond geometry to one Sn atom. In the third F site, F is bonded in a single-bond geometry to one Sn atom.
DOI: 10.17188/1727818
title: Materials Data on BaMo2(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: 10.17188/1727820
title: Materials Data on Li6(CoO2)5 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: 10.17188/1727821
title: Materials Data on Pr5S8 by Materials Project

description: Pr5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with three equivalent PrS4 tetrahedra and edges with six equivalent PrS6 octahedra. There are three shorter (2.80 Å) and three longer (2.94 Å) Pr–S bond lengths. In the second Pr+3.20+ site, Pr+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing PrS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Pr–S bond lengths are 2.76 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Pr+3.20+ atoms. In the second S2- site, S2- is bonded to four Pr+3.20+ atoms to form a mixture of distorted corner and edge-sharing SPr4 trigonal pyramids.
DOI: 10.17188/1727823
title: Materials Data on NaH6CN2ClO2 by Materials Project

description: NaCN2H6O2Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two NaCN2H6O2Cl ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted face-sharing NaCl2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. Both Na–Cl bond lengths are 2.99 Å. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted face-sharing NaCl2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. Both Na–Cl bond lengths are 3.02 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms.
DOI: 10.17188/1727824
title: Materials Data on Li5Fe8(BO3)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: 10.17188/1727825
title: Materials Data on FeTc2Ge by Materials Project

description: Tc2FeGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2FeGe ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Fe2+ and one Ge4+ atom. The Tc–Fe bond length is 2.41 Å. The Tc–Ge bond length is 2.35 Å. Fe2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Ge4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1727826
title: Materials Data on CrB6P2(H17C3)2 by Materials Project

description: Cr(B3H8)2(P(CH3)3)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen trimethylphosphine molecules and eight Cr(B3H8)2 clusters. In each Cr(B3H8)2 cluster, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four H+0.88+ atoms. There are a spread of Cr–H bond distances ranging from 1.85–2.13 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H+0.88+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.27 Å. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H+0.88+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.28 Å. In the third B3- site, B3- is bonded in a 4-coordinate geometry to four H+0.88+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. In the fourth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H+0.88+ atoms. There is one shorter (1.20 Å) and two longer (1.26 Å) B–H bond length. In the fifth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H+0.88+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.28 Å. In the sixth B3- site, B3- is bonded in a 4-coordinate geometry to four H+0.88+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.47 Å. There are sixteen inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.88+ site, H+0.88+ is bonded in a water-like geometry to one Cr2+ and one B3- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B3- atoms. In the fifth H+0.88+ site, H+0.88+ is bonded in a distorted water-like geometry to one Cr2+ and one B3- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B3- atoms. In the eighth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.88+ site, H+0.88+ is bonded in a water-like geometry to one Cr2+ and one B3- atom. In the eleventh H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B3- atoms. In the thirteenth H+0.88+ site, H+0.88+ is bonded in a distorted water-like geometry to one Cr2+ and one B3- atom. In the fourteenth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B3- atom. In the fifteenth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B3- atoms. In the sixteenth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1727827
title: Materials Data on U2Co15Ge2 by Materials Project

description: U2Co15Ge2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of U–Co bond distances ranging from 2.81–3.19 Å. In the second U site, U is bonded to eighteen Co and two equivalent Ge atoms to form distorted UCo18Ge2 hexagonal bipyramids that share corners with six equivalent UCo18Ge2 hexagonal bipyramids and faces with twenty-four CoU2Co8Ge2 cuboctahedra. There are a spread of U–Co bond distances ranging from 2.83–3.16 Å. Both U–Ge bond lengths are 2.91 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to two equivalent U, eight Co, and two equivalent Ge atoms to form distorted CoU2Co8Ge2 cuboctahedra that share corners with fourteen CoU2Co8Ge2 cuboctahedra, edges with six CoU3Co8Ge cuboctahedra, faces with ten CoU2Co8Ge2 cuboctahedra, and faces with two equivalent UCo18Ge2 hexagonal bipyramids. There are a spread of Co–Co bond distances ranging from 2.41–2.46 Å. Both Co–Ge bond lengths are 2.52 Å. In the second Co site, Co is bonded to two equivalent U, eight Co, and two equivalent Ge atoms to form distorted CoU2Co8Ge2 cuboctahedra that share corners with fourteen CoU2Co8Ge2 cuboctahedra, edges with six CoU3Co8Ge cuboctahedra, faces with ten CoU2Co8Ge2 cuboctahedra, and faces with two equivalent UCo18Ge2 hexagonal bipyramids. There are four shorter (2.41 Å) and four longer (2.45 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.53 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two U, eight Co, and two equivalent Ge atoms. There are a spread of Co–Co bond distances ranging from 2.50–2.61 Å. Both Co–Ge bond lengths are 2.86 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two U, eight Co, and two equivalent Ge atoms. There are a spread of Co–Co bond distances ranging from 2.50–2.60 Å. Both Co–Ge bond lengths are 2.86 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two U, eight Co, and two equivalent Ge atoms. There are two shorter (2.50 Å) and two longer (2.53 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.85 Å. In the sixth Co site, Co is bonded to three U, eight Co, and one Ge atom to form distorted CoU3Co8Ge cuboctahedra that share corners with fifteen CoU2Co8Ge2 cuboctahedra, edges with eight CoU2Co8Ge2 cuboctahedra, faces with ten CoU2Co8Ge2 cuboctahedra, and faces with three equivalent UCo18Ge2 hexagonal bipyramids. Both Co–Co bond lengths are 2.33 Å. The Co–Ge bond length is 2.61 Å. In the seventh Co site, Co is bonded to three U, eight Co, and one Ge atom to form distorted CoU3Co8Ge cuboctahedra that share corners with fifteen CoU2Co8Ge2 cuboctahedra, edges with eight CoU2Co8Ge2 cuboctahedra, faces with ten CoU2Co8Ge2 cuboctahedra, and faces with three equivalent UCo18Ge2 hexagonal bipyramids. The Co–Ge bond length is 2.61 Å. Ge is bonded in a 8-coordinate geometry to one U, twelve Co, and one Ge atom. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1727829
title: Materials Data on V18Ag7O48 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: 10.17188/1727830
title: Materials Data on Li2V3O6 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: 10.17188/1727831
title: Materials Data on Bi12Rh3Cl2 by Materials Project

description: (RhBi4)3Cl2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional and consists of sixteen hydrochloric acid molecules and one RhBi4 framework. In the RhBi4 framework, there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.84–2.96 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (2.85 Å) and four longer (2.87 Å) Rh–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted water-like geometry to two Rh atoms. In the second Bi site, Bi is bonded in a distorted water-like geometry to two Rh atoms. In the third Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Rh atoms.