cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710958
title: Materials Data on Rb2Te(MoO5)3 by Materials Project

description: Rb2Te(MoO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.61 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.23 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. Te is bonded in a tetrahedral geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.81–1.89 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, two Mo, and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Rb and one Te atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one O atom.
DOI: 10.17188/1710959
title: Materials Data on K2NaScBr6 by Materials Project

description: K2NaScBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent ScBr6 octahedra. All K–Br bond lengths are 3.92 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.89 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.65 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Sc3+ atom.
DOI: 10.17188/1710960
title: Materials Data on Li2V3CuO8 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: 10.17188/1710961
title: Materials Data on PbC by Materials Project

description: CPb is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pb2+ is bonded to four equivalent C2- atoms to form corner-sharing PbC4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.32 Å) Pb–C bond lengths. C2- is bonded to four equivalent Pb2+ atoms to form corner-sharing CPb4 tetrahedra.
DOI: 10.17188/1710962
title: Materials Data on Li4Mn3Fe(BO3)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: 10.17188/1710964
title: Materials Data on Sr2AlCu3O7 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: 10.17188/1710965
title: Materials Data on Eu(SeO4)2 by Materials Project

description: Eu(SeO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.77 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Se–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Eu and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Eu and one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Eu and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Eu and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Eu and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Eu and one Se atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Eu and one Se atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Eu and one Se atom.
DOI: 10.17188/1710967
title: Materials Data on Rb3Rh by Materials Project

description: Rb3Rh is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Rh atoms to form distorted RbRb4Rh4 tetrahedra that share corners with eight equivalent RbRb8Rh4 cuboctahedra, corners with eight equivalent RbRb4Rh4 tetrahedra, edges with four equivalent RbRb8Rh4 cuboctahedra, edges with twelve equivalent RbRb4Rh4 tetrahedra, and faces with six equivalent RbRb4Rh4 tetrahedra. All Rb–Rb bond lengths are 3.70 Å. All Rb–Rh bond lengths are 3.70 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Rh atoms to form distorted RbRb8Rh4 cuboctahedra that share corners with four equivalent RbRb8Rh4 cuboctahedra, corners with sixteen equivalent RbRb4Rh4 tetrahedra, edges with eight equivalent RbRb8Rh4 cuboctahedra, edges with eight equivalent RbRb4Rh4 tetrahedra, and faces with four equivalent RbRb8Rh4 cuboctahedra. All Rb–Rh bond lengths are 4.21 Å. Rh is bonded in a distorted body-centered cubic geometry to twelve Rb atoms.
DOI: 10.17188/1710968
title: Materials Data on NaFe2(MoO5)2 by Materials Project

description: NaFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.45 Å) and two longer (2.74 Å) Na–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Mo–O bond distances ranging from 1.73–1.90 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MoO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mo and two equivalent Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to one Na, one Mo, and one Fe atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms.
DOI: 10.17188/1710970
title: Materials Data on Ti4Co7Ge6 by Materials Project

description: Ti4Co7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ti is bonded to six equivalent Co and six equivalent Ge atoms to form TiCo6Ge6 cuboctahedra that share corners with twelve equivalent TiCo6Ge6 cuboctahedra, faces with six equivalent TiCo6Ge6 cuboctahedra, and faces with two equivalent CoGe6 octahedra. All Ti–Co bond lengths are 2.71 Å. All Ti–Ge bond lengths are 2.75 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ge atoms to form CoGe6 octahedra that share faces with eight equivalent TiCo6Ge6 cuboctahedra. All Co–Ge bond lengths are 2.39 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent Ti and four equivalent Ge atoms. All Co–Ge bond lengths are 2.39 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ti and five Co atoms.
DOI: 10.17188/1710971
title: Materials Data on Sm(Ni2Sn)2 by Materials Project

description: Sm(Ni2Sn)2 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. There are four shorter (3.03 Å) and four longer (3.04 Å) Sm–Ni bond lengths. All Sm–Sn bond lengths are 3.50 Å. Ni is bonded in a 10-coordinate geometry to two equivalent Sm, four equivalent Ni, and four equivalent Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.72 Å. There are a spread of Ni–Sn bond distances ranging from 2.55–2.65 Å. Sn is bonded in a 12-coordinate geometry to four equivalent Sm and eight equivalent Ni atoms.
DOI: 10.17188/1710972
title: Materials Data on MnAlPH4O7 by Materials Project

description: MnAlP(HO3)2H2O crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight water molecules and one MnAlP(HO3)2 framework. In the MnAlP(HO3)2 framework, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.38 Å. Al3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.88 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1710973
title: Materials Data on Gd4Ge3O13 by Materials Project

description: Gd4Ge3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Gd–O bond distances ranging from 1.96–2.37 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Gd–O bond distances ranging from 1.91–2.42 Å. In the third Gd site, Gd is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Gd–O bond distances ranging from 2.17–2.81 Å. In the fourth Gd site, Gd is bonded in a 2-coordinate geometry to one Ge and five O atoms. The Gd–Ge bond length is 2.00 Å. There are a spread of Gd–O bond distances ranging from 1.83–2.45 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Ge–O bond distances ranging from 1.34–2.00 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.12–2.31 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to one Gd and three O atoms. There are a spread of Ge–O bond distances ranging from 1.66–1.87 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Gd and one Ge atom. In the second O site, O is bonded in a water-like geometry to one Gd and one Ge atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Gd and one Ge atom. In the fourth O site, O is bonded in a linear geometry to two Gd atoms. In the fifth O site, O is bonded in a single-bond geometry to one Gd atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Gd atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Gd and two Ge atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Gd and one Ge atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Gd and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Gd and one Ge atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Gd and one Ge atom. In the twelfth O site, O is bonded in a single-bond geometry to one Gd atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Gd and one Ge atom.
DOI: 10.17188/1710974
title: Materials Data on K2AsAuF6 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: 10.17188/1710975
title: Materials Data on ScCu3HgSe4 by Materials Project

description: ScCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent Se2- atoms to form ScSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Sc–Se bond lengths are 2.50 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ScSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent ScSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.65 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Sc3+, three equivalent Cu1+, and one Hg2+ atom.
DOI: 10.17188/1710976
title: Materials Data on Na(TbS2)3 by Materials Project

description: TbNa(TbS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two terbium molecules; and one Na(TbS2)2 sheet oriented in the (0, 0, 1) direction. In the Na(TbS2)2 sheet, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S2- atoms. All Na–S bond lengths are 2.80 Å. Tb+3.67+ is bonded in a linear geometry to two equivalent S2- atoms. Both Tb–S bond lengths are 2.62 Å. S2- is bonded in a 2-coordinate geometry to one Na1+, one Tb+3.67+, and one S2- atom. The S–S bond length is 2.18 Å.
DOI: 10.17188/1710977
title: Materials Data on LiZnCr3(SO4)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: 10.17188/1710978
title: Materials Data on AsSClOF8 by Materials Project

description: AsSOClF8 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four AsSOClF8 clusters. In two of the AsSOClF8 clusters, As5+ 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. S6+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two F1- atoms. The S–O bond length is 1.40 Å. The S–Cl bond length is 1.91 Å. Both S–F bond lengths are 1.53 Å. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a 2-coordinate geometry to one S6+ and one F1- atom. The Cl–F bond length is 2.50 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In two of the AsSOClF8 clusters, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. S6+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two F1- atoms. The S–O bond length is 1.40 Å. The S–Cl bond length is 1.91 Å. Both S–F bond lengths are 1.54 Å. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a distorted linear geometry to one S6+ and one F1- atom. The Cl–F bond length is 2.50 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1710979
title: Materials Data on BaMnP(O2F)2 by Materials Project

description: BaMnP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.81 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (1.93 Å) and two longer (2.08 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.08 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.92 Å) and two longer (2.10 Å) Mn–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Mn3+ atom.
DOI: 10.17188/1710980
title: Materials Data on Li3BH6 by Materials Project

description: Li6BBH6(H2)3 is beta Uranium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hydrogen molecules, three BH6 clusters, and three Li6B clusters. In each BH6 cluster, B3- is bonded in an octahedral geometry to six equivalent H atoms. All B–H bond lengths are 1.30 Å. H is bonded in a single-bond geometry to one B3- atom. In each Li6B cluster, Li1+ is bonded in a 4-coordinate geometry to one B3- atom. The Li–B bond length is 2.53 Å. B3- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.