cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689768
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Ga atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.22 Å. There are a spread of Mg–Ga bond distances ranging from 2.90–3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and six Ga atoms. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Ga bond distances ranging from 2.88–3.03 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Ga atoms. Both Mg–Mg bond lengths are 3.22 Å. There are four shorter (3.00 Å) and one longer (3.03 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to five Mg atoms. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Mg and two equivalent Ga atoms.
DOI: 10.17188/1689769
title: Materials Data on TmCoB4 by Materials Project

description: TmCoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tm–B bond distances ranging from 2.55–2.69 Å. Co3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.18–2.28 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tm3+, four equivalent Co3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.68–1.73 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Co3+, and three B+1.50- atoms. Both B–B bond lengths are 1.80 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Co3+, and three B+1.50- atoms.
DOI: 10.17188/1689770
title: Materials Data on H6N4O9 by Materials Project

description: NH4NO3(HNO3)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of four nitric acid molecules and two NH4NO3 ribbons oriented in the (1, 0, 0) direction. In each NH4NO3 ribbon, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.06 Å) N–H bond length. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.32 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3+ and one O2- atom. The H–O bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one N3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.
DOI: 10.17188/1689771
title: Materials Data on Li4Fe3Ni3(TeO8)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: 10.17188/1689772
title: Materials Data on Rb3PrCl6 by Materials Project

description: Rb3PrCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.52–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.78 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.81 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.74–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.76–2.79 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Pr3+ atom to form distorted face-sharing ClRb4Pr square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Pr3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom.
DOI: 10.17188/1689773
title: Materials Data on Mo12PO40 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: 10.17188/1689774
title: Materials Data on Pu2B6Ru by Materials Project

description: Pu2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pu+3.50+ sites. In the first Pu+3.50+ site, Pu+3.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of Pu–B bond distances ranging from 2.60–2.78 Å. In the second Pu+3.50+ site, Pu+3.50+ is bonded in a 12-coordinate geometry to one Pu+3.50+ and twelve B2- atoms. The Pu–Pu bond length is 2.58 Å. There are a spread of Pu–B bond distances ranging from 2.64–2.70 Å. Ru5+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.33–2.38 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Pu+3.50+, two equivalent Ru5+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.86 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+3.50+, two equivalent Ru5+, and three B2- atoms. There is one shorter (1.70 Å) and one longer (1.80 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+3.50+, two equivalent Ru5+, and three B2- atoms. There is one shorter (1.77 Å) and one longer (1.87 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+3.50+, two equivalent Ru5+, and three B2- atoms. There is one shorter (1.70 Å) and one longer (1.81 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+3.50+, two equivalent Ru5+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 8-coordinate geometry to six Pu+3.50+ and two B2- atoms.
DOI: 10.17188/1689775
title: Materials Data on Li8MnFe7(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: 10.17188/1689777
title: Materials Data on K3Tl(Cl3O)2 by Materials Project

description: K21Tl7(OCl7)6(O2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules and one K21Tl7(OCl7)6 framework. In the K21Tl7(OCl7)6 framework, there are four inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six O atoms. There are two shorter (2.55 Å) and four longer (2.90 Å) K–O bond lengths. In the second K site, K is bonded to six Cl atoms to form distorted KCl6 pentagonal pyramids that share corners with four TlCl6 octahedra, corners with two equivalent KCl6 pentagonal pyramids, and an edgeedge with one TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of K–Cl bond distances ranging from 3.06–3.37 Å. In the third K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.34 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.91 Å. There are a spread of K–Cl bond distances ranging from 3.18–3.59 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share edges with four equivalent KCl6 pentagonal pyramids. There are two shorter (2.40 Å) and four longer (2.79 Å) Tl–Cl bond lengths. In the second Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with four equivalent KCl6 pentagonal pyramids. There are two shorter (2.55 Å) and four longer (2.67 Å) Tl–Cl bond lengths. In the third Tl site, Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with two equivalent KCl6 pentagonal pyramids. There are a spread of Tl–Cl bond distances ranging from 2.60–2.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a trigonal planar geometry to three K atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Tl atom. In the second Cl site, Cl is bonded to four K and one Tl atom to form a mixture of distorted edge and corner-sharing ClK4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Tl atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Tl atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded to four K and one Tl atom to form a mixture of edge and corner-sharing ClK4Tl trigonal bipyramids. In the seventh Cl site, Cl is bonded to four K and one Tl atom to form a mixture of edge and corner-sharing ClK4Tl square pyramids.
DOI: 10.17188/1689778
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and eleven Si atoms. There are one shorter (3.03 Å) and one longer (3.28 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.30 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.04 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.83 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.77 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.84 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 10-coordinate geometry to three Mg and seven Si atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 4-coordinate geometry to three Mg and five Si atoms.
DOI: 10.17188/1689779
title: Materials Data on Li(CoO2)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: 10.17188/1689780
title: Materials Data on GaN2OF5 by Materials Project

description: GaN2OF5 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two GaN2OF5 sheets oriented in the (0, 1, 0) direction. Ga3+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four F1- atoms. The Ga–O bond length is 1.88 Å. There is two shorter (1.86 Å) and two longer (1.97 Å) Ga–F bond length. N2+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.69 Å) and one longer (1.92 Å) N–F bond length. O2- is bonded in a T-shaped geometry to one Ga3+ and two equivalent F1- atoms. Both O–F bond lengths are 1.81 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent N2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Ga3+ and one N2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one O2- atom.
DOI: 10.17188/1689781
title: Materials Data on KMoP2O7 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: 10.17188/1689782
title: Materials Data on Na4Zr(MoO4)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: 10.17188/1689783
title: Materials Data on Fe6O11F 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: 10.17188/1689784
title: Materials Data on Nd3Fe3Sb7 by Materials Project

description: Nd3Fe3Sb7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.57- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.57 Å. Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb+2.57- atoms. There are a spread of Fe–Sb bond distances ranging from 2.62–2.98 Å. There are three inequivalent Sb+2.57- sites. In the first Sb+2.57- site, Sb+2.57- is bonded to six equivalent Nd3+ atoms to form distorted face-sharing SbNd6 pentagonal pyramids. In the second Sb+2.57- site, Sb+2.57- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb+2.57- atoms. There are two shorter (3.01 Å) and two longer (3.37 Å) Sb–Sb bond lengths. In the third Sb+2.57- site, Sb+2.57- is bonded in a 5-coordinate geometry to three equivalent Nd3+, four equivalent Fe3+, and two equivalent Sb+2.57- atoms.
DOI: 10.17188/1689785
title: Materials Data on Eu3V2O7 by Materials Project

description: Eu3V2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.76 Å. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are four shorter (2.74 Å) and eight longer (2.79 Å) Eu–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five equivalent VO6 octahedra and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.94–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Eu2+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded to five equivalent Eu2+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OEu5V octahedra. The corner-sharing octahedral tilt angles are 13°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent V4+ atoms.
DOI: 10.17188/1689786
title: Materials Data on MgBi by Materials Project

description: MgBi is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing MgBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Bi bond lengths are 3.06 Å. Bi is bonded to six equivalent Mg atoms to form a mixture of edge and corner-sharing BiMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1689787
title: Materials Data on FeCu2SiS4 by Materials Project

description: FeCu2SiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra.
DOI: 10.17188/1689788
title: Materials Data on Li3VSi2O7 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: 10.17188/1689789
title: Materials Data on K2SbH5O6 by Materials Project

description: K2SbH5O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to seven H1+ and seven O2- atoms. There are a spread of K–H bond distances ranging from 2.64–3.05 Å. There are a spread of K–O bond distances ranging from 2.71–3.02 Å. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.07 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 three equivalent K1+ and one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sb5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sb5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sb5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb5+, and one H1+ atom.