cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754752
title: Materials Data on PH11S(NO4)2 by Materials Project

description: (NH2)2H2(PNH6SO7)2(H2O)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two ammonia molecules; two hydrogen molecules; two water molecules; and two PNH6SO7 ribbons oriented in the (0, 1, 0) direction. In each PNH6SO7 ribbon, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. N1+ is bonded in a bent 120 degrees geometry to one S2- and one O2- atom. The N–S bond length is 1.77 Å. The N–O bond length is 1.34 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 1.00 Å. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 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 1.03 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 (1.58 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N1+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.61 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1754753
title: Materials Data on Cs3LiPb4 by Materials Project

description: Cs3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.06–4.45 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.89–4.21 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.16 Å) and four longer (3.26 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to five Cs, two equivalent Li, and three Pb atoms. There are two shorter (3.14 Å) and one longer (3.25 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Li, and three Pb atoms. The Pb–Pb bond length is 3.10 Å.
DOI: 10.17188/1754754
title: Materials Data on Li2VBO4 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: 10.17188/1754755
title: Materials Data on Li3TiMn2O6 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: 10.17188/1754757
title: Materials Data on Li2NbV(PO5)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: 10.17188/1754758
title: Materials Data on Zr(CoN)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: 10.17188/1754759
title: Materials Data on La2CdPd2 by Materials Project

description: La2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.98 Å) and four longer (3.15 Å) La–Pd bond lengths. All La–Cd bond lengths are 3.53 Å. Pd is bonded in a 9-coordinate geometry to six equivalent La, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.80 Å. Both Pd–Cd bond lengths are 3.12 Å. Cd is bonded to eight equivalent La and four equivalent Pd atoms to form a mixture of corner and face-sharing CdLa8Pd4 cuboctahedra.
DOI: 10.17188/1754761
title: Materials Data on Zr11VO24 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: 10.17188/1754762
title: Materials Data on Tc3Mo by Materials Project

description: MoTc3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo5+ is bonded in a 6-coordinate geometry to six equivalent Tc+1.67- atoms. All Mo–Tc bond lengths are 2.81 Å. There are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to twelve Tc+1.67- atoms to form a mixture of corner, edge, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.77 Å) Tc–Tc bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to three equivalent Mo5+ and nine Tc+1.67- atoms to form TcTc9Mo3 cuboctahedra that share corners with eighteen equivalent TcTc9Mo3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.77 Å.
DOI: 10.17188/1754763
title: Materials Data on C by Materials Project

description: C is Theoretical Carbon Structure-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.55–1.57 Å. In the second C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.51–1.60 Å. In the third C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. In the fourth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. Both C–C bond lengths are 1.54 Å.
DOI: 10.17188/1754764
title: Materials Data on Sc2OsRh by Materials Project

description: Sc2OsRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2OsRh ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Os and one Rh atom. The Sc–Os bond length is 2.37 Å. The Sc–Rh bond length is 2.32 Å. Os is bonded in a linear geometry to two equivalent Sc atoms. Rh is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1754765
title: Materials Data on Na2TiAuF6 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: 10.17188/1754767
title: Materials Data on RbPNO2 by Materials Project

description: RbPNO2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to two equivalent N2- and seven O2- atoms. There are one shorter (3.13 Å) and one longer (3.30 Å) Rb–N bond lengths. There are a spread of Rb–O bond distances ranging from 2.90–3.53 Å. P5+ is bonded to two equivalent N2- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. N2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1754768
title: Materials Data on K2VCl6 by Materials Project

description: K2VCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent VCl6 octahedra. All K–Cl bond lengths are 3.52 Å. V4+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All V–Cl bond lengths are 2.32 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one V4+ atom.
DOI: 10.17188/1754769
title: Materials Data on Ca2MnFeO5 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: 10.17188/1754770
title: Materials Data on Te3As2O11 by Materials Project

description: As2Te3O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one As2Te3O11 sheet oriented in the (0, -1, 1) direction. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of As–O bond distances ranging from 1.71–2.47 Å. In the second As5+ site, As5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.66–2.06 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.38–2.23 Å. In the second Te4+ site, Te4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.48–2.21 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.52–2.18 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one Te4+ atom.
DOI: 10.17188/1754771
title: Materials Data on Pr2InNi2 by Materials Project

description: Pr2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.94 Å) and four longer (2.97 Å) Pr–Ni bond lengths. All Pr–In bond lengths are 3.40 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Pr, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.52 Å. Both Ni–In bond lengths are 3.06 Å. In is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of face and corner-sharing InPr8Ni4 cuboctahedra.
DOI: 10.17188/1754772
title: Materials Data on Ta3Al2C by Materials Project

description: Ta3Al2C crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Ta is bonded in a bent 150 degrees geometry to six equivalent Al and two equivalent C atoms. There are a spread of Ta–Al bond distances ranging from 2.92–3.02 Å. Both Ta–C bond lengths are 2.22 Å. Al is bonded to nine equivalent Ta and three equivalent Al atoms to form AlTa9Al3 cuboctahedra that share corners with fifteen equivalent AlTa9Al3 cuboctahedra, edges with three equivalent CTa6 octahedra, faces with ten equivalent AlTa9Al3 cuboctahedra, and faces with four equivalent CTa6 octahedra. All Al–Al bond lengths are 2.63 Å. C is bonded to six equivalent Ta atoms to form distorted CTa6 octahedra that share corners with six equivalent CTa6 octahedra, edges with six equivalent AlTa9Al3 cuboctahedra, and faces with eight equivalent AlTa9Al3 cuboctahedra. The corner-sharing octahedral tilt angles are 24°.
DOI: 10.17188/1754773
title: Materials Data on Na5As4 by Materials Project

description: Na5As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven As+1.25- atoms. There are a spread of Na–As bond distances ranging from 3.05–3.21 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of Na–As bond distances ranging from 3.13–3.27 Å. In the third Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent As+1.25- atoms. All Na–As bond lengths are 2.99 Å. There are two inequivalent As+1.25- sites. In the first As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to eight Na1+ and one As+1.25- atom. The As–As bond length is 2.46 Å. In the second As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven Na1+ and two As+1.25- atoms. The As–As bond length is 2.48 Å.
DOI: 10.17188/1754774
title: Materials Data on ZrTi2 by Materials Project

description: ZrTi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Ti atoms. All Zr–Zr bond lengths are 3.39 Å. All Zr–Ti bond lengths are 3.25 Å. Ti is bonded to six equivalent Zr and six equivalent Ti atoms to form a mixture of corner, edge, and face-sharing TiZr6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.77 Å.
DOI: 10.17188/1754775
title: Materials Data on La5NiGe3 by Materials Project

description: La5NiGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Ge atoms. Both La–Ni bond lengths are 2.88 Å. There are a spread of La–Ge bond distances ranging from 3.17–3.77 Å. In the second La site, La is bonded to six equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing LaGe6 octahedra. The corner-sharing octahedral tilt angles are 33°. All La–Ge bond lengths are 3.30 Å. Ni is bonded to six equivalent La atoms to form face-sharing NiLa6 octahedra. Ge is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1754776
title: Materials Data on PrNdCo10 by Materials Project

description: NdPrCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Nd–Co bond distances ranging from 2.90–3.21 Å. Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.90–3.21 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Nd, two equivalent Pr, and six Co atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, one Pr, and six Co atoms. All Co–Co bond lengths are 2.46 Å. In the third Co site, Co is bonded to four equivalent Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr2Nd2Co8 cuboctahedra, edges with ten CoPr2Nd2Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the fourth Co site, Co is bonded to four equivalent Nd and eight Co atoms to form CoNd4Co8 cuboctahedra that share corners with sixteen CoPr2Nd2Co8 cuboctahedra, edges with ten CoPr2Nd2Co8 cuboctahedra, and faces with ten CoNd4Co8 cuboctahedra. All Co–Co bond lengths are 2.51 Å. In the fifth Co site, Co is bonded to two equivalent Nd, two equivalent Pr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoPr2Nd2Co8 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Co–Co bond lengths.
DOI: 10.17188/1754777
title: Materials Data on Nb10Ge7 by Materials Project

description: Nb10Ge7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.53–3.04 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.53–3.05 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.53–2.98 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.75–2.80 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.76–2.79 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms. In the third Ge site, Ge is bonded in an octahedral geometry to six Nb atoms. In the fourth Ge site, Ge is bonded in an octahedral geometry to six equivalent Nb atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1754778
title: Materials Data on Rb2NaCeI6 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: 10.17188/1754779
title: Materials Data on FeSO8 by Materials Project

description: FeSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two FeSO8 clusters. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.75–1.96 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Fe atom. In the eighth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1754780
title: Materials Data on Li3TiNi3O8 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: 10.17188/1754781
title: Materials Data on Sm3TiSb5 by Materials Project

description: Sm3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.39 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.86 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Sm3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbSm5Ti2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Sm3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.13 Å.
DOI: 10.17188/1754782
title: Materials Data on Hf(US)3 by Materials Project

description: Hf(US)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded in a square co-planar geometry to four equivalent S atoms. All U–S bond lengths are 2.64 Å. Hf is bonded to six equivalent S atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–S bond lengths are 2.64 Å. S is bonded to four equivalent U and two equivalent Hf atoms to form a mixture of edge and corner-sharing SHf2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.