cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754783
title: Materials Data on KSrMg6 by Materials Project

description: KSrMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to two equivalent Sr and ten Mg atoms to form distorted KSr2Mg10 cuboctahedra that share corners with four equivalent SrK2Mg10 cuboctahedra, corners with six equivalent KSr2Mg10 cuboctahedra, edges with two equivalent SrK2Mg10 cuboctahedra, faces with two equivalent KSr2Mg10 cuboctahedra, and faces with two equivalent SrK2Mg10 cuboctahedra. Both K–Sr bond lengths are 3.81 Å. There are a spread of K–Mg bond distances ranging from 3.45–3.54 Å. Sr is bonded to two equivalent K and ten Mg atoms to form distorted SrK2Mg10 cuboctahedra that share corners with four equivalent KSr2Mg10 cuboctahedra, corners with six equivalent SrK2Mg10 cuboctahedra, edges with two equivalent KSr2Mg10 cuboctahedra, faces with two equivalent KSr2Mg10 cuboctahedra, and faces with two equivalent SrK2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.45–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, two equivalent Sr, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.46 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent K, two equivalent Sr, and four Mg atoms. There are one shorter (3.20 Å) and one longer (3.24 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and six Mg atoms. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and six Mg atoms.
DOI: 10.17188/1754784
title: Materials Data on GdErO3 by Materials Project

description: ErGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.12 Å. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent ErO6 octahedra. All Gd–O bond lengths are 3.00 Å. O2- is bonded in a linear geometry to two equivalent Er3+ and four equivalent Gd3+ atoms.
DOI: 10.17188/1754785
title: Materials Data on Th(GeIr)2 by Materials Project

description: Th(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.26 Å) and four longer (3.35 Å) Th–Ir bond lengths. There are four shorter (3.26 Å) and four longer (3.30 Å) Th–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.53 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Th and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.51 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Th and five Ir atoms.
DOI: 10.17188/1754786
title: Materials Data on LiVCr(P2O7)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: 10.17188/1754787
title: Materials Data on H4W by Materials Project

description: WH4 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one WH4 sheet oriented in the (0, 0, 1) direction. W2+ is bonded in a 10-coordinate geometry to ten H+0.50- atoms. There are a spread of W–H bond distances ranging from 1.73–2.18 Å. There are three inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded to five equivalent W2+ atoms to form a mixture of distorted corner and edge-sharing HW5 square pyramids. In the second H+0.50- site, H+0.50- is bonded in a single-bond geometry to one W2+ atom. In the third H+0.50- site, H+0.50- is bonded in a water-like geometry to two equivalent W2+ atoms.
DOI: 10.17188/1754788
title: Materials Data on K5As4 by Materials Project

description: K5As4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.43–3.55 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.43–3.55 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.53–3.61 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of K–As bond distances ranging from 3.46–3.67 Å. In the fifth K1+ site, K1+ is bonded in a square co-planar geometry to four As+1.25- atoms. There are two shorter (3.44 Å) and two longer (3.45 Å) K–As bond lengths. There are four inequivalent As+1.25- sites. In the first As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) As–As bond lengths. In the second As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two As+1.25- atoms. The As–As bond length is 2.45 Å. In the third As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one As+1.25- atom. In the fourth As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one As+1.25- atom.
DOI: 10.17188/1754789
title: Materials Data on NaLi(AsS2)2 by Materials Project

description: NaLi(AsS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NaS6 octahedra, and edges with four equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–S bond distances ranging from 2.78–3.07 Å. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent LiS6 octahedra, and edges with four equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Li–S bond distances ranging from 2.72–2.89 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.38 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+, two equivalent Li1+, and one As3+ atom to form a mixture of edge and corner-sharing SNa2Li2As square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+, two equivalent Li1+, and one As3+ atom to form a mixture of edge and corner-sharing SNa2Li2As square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+, one Li1+, and two As3+ atoms. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one Na1+, one Li1+, and two As3+ atoms.
DOI: 10.17188/1754791
title: Materials Data on Ta2GaNi3 by Materials Project

description: Ta2Ni3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.96 Å) and three longer (2.98 Å) Ta–Ta bond lengths. There are three shorter (2.77 Å) and six longer (2.87 Å) Ta–Ni bond lengths. All Ta–Ga bond lengths are 2.87 Å. Ni is bonded to six equivalent Ta, four equivalent Ni, and two equivalent Ga atoms to form NiTa6Ga2Ni4 cuboctahedra that share corners with four equivalent GaTa6Ni6 cuboctahedra, corners with fourteen equivalent NiTa6Ga2Ni4 cuboctahedra, edges with six equivalent NiTa6Ga2Ni4 cuboctahedra, faces with six equivalent GaTa6Ni6 cuboctahedra, and faces with twelve equivalent NiTa6Ga2Ni4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Ta and six equivalent Ni atoms to form GaTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa6Ga2Ni4 cuboctahedra, edges with six equivalent GaTa6Ni6 cuboctahedra, faces with two equivalent GaTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa6Ga2Ni4 cuboctahedra.
DOI: 10.17188/1754792
title: Materials Data on K3Mn by Materials Project

description: K3Mn is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Mn atoms to form distorted KK4Mn4 cuboctahedra that share corners with eight equivalent MnK12 cuboctahedra, corners with sixteen KK4Mn4 cuboctahedra, edges with four equivalent MnK12 cuboctahedra, edges with sixteen KK4Mn4 cuboctahedra, and faces with six equivalent KK4Mn4 cuboctahedra. All K–K bond lengths are 4.08 Å. All K–Mn bond lengths are 4.08 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Mn atoms to form KK8Mn4 cuboctahedra that share corners with eight equivalent MnK12 cuboctahedra, corners with twenty KK4Mn4 cuboctahedra, edges with sixteen KK4Mn4 cuboctahedra, faces with four equivalent KK8Mn4 cuboctahedra, and faces with six equivalent MnK12 cuboctahedra. All K–Mn bond lengths are 4.20 Å. Mn is bonded to twelve K atoms to form MnK12 cuboctahedra that share corners with four equivalent MnK12 cuboctahedra, corners with twenty-four KK4Mn4 cuboctahedra, edges with eight equivalent KK4Mn4 cuboctahedra, edges with eight equivalent MnK12 cuboctahedra, faces with four equivalent MnK12 cuboctahedra, and faces with six equivalent KK8Mn4 cuboctahedra.
DOI: 10.17188/1754793
title: Materials Data on CaP3NO9 by Materials Project

description: (Ca(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional and consists of two ammonia molecules and one Ca(PO3)3 framework. In the Ca(PO3)3 framework, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ca–O bond lengths are 2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1754795
title: Materials Data on LiMnPO4 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: 10.17188/1754796
title: Materials Data on Y3Si3Rh2 by Materials Project

description: Y3Rh2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four equivalent Rh and six Si atoms. There are a spread of Y–Rh bond distances ranging from 3.08–3.16 Å. There are a spread of Y–Si bond distances ranging from 2.96–3.10 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to four equivalent Rh and five Si atoms. All Y–Rh bond lengths are 3.22 Å. There are a spread of Y–Si bond distances ranging from 2.94–3.29 Å. Rh is bonded in a 10-coordinate geometry to six Y and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.66 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Y, three equivalent Rh, and one Si atom. The Si–Si bond length is 2.60 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Rh atoms.
DOI: 10.17188/1754799
title: Materials Data on U6P13Rh20 by Materials Project

description: U6Rh20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to ten Rh and six P atoms. There are a spread of U–Rh bond distances ranging from 3.03–3.35 Å. There are a spread of U–P bond distances ranging from 2.98–3.08 Å. In the second U site, U is bonded in a 12-coordinate geometry to ten Rh and six P atoms. There are a spread of U–Rh bond distances ranging from 3.05–3.38 Å. There are a spread of U–P bond distances ranging from 2.94–3.07 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to one U, three Rh, and four P atoms. There are two shorter (2.76 Å) and one longer (2.83 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.24–2.52 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three U, five Rh, and four P atoms. There are two shorter (2.76 Å) and one longer (2.86 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.34–2.56 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four U, four Rh, and four P atoms. There are two shorter (2.76 Å) and two longer (2.78 Å) Rh–Rh bond lengths. There are three shorter (2.40 Å) and one longer (2.46 Å) Rh–P bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent U and three equivalent P atoms. All Rh–P bond lengths are 2.33 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four U, four Rh, and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.46 Å. In the sixth Rh site, Rh is bonded in a 12-coordinate geometry to three U, five Rh, and four P atoms. Both Rh–Rh bond lengths are 2.82 Å. There are a spread of Rh–P bond distances ranging from 2.35–2.49 Å. In the seventh Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent U and three equivalent P atoms. All Rh–P bond lengths are 2.34 Å. In the eighth Rh site, Rh is bonded in a 3-coordinate geometry to one U, three Rh, and three P atoms. There are one shorter (2.35 Å) and two longer (2.53 Å) Rh–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent U and five Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Rh atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent U and five Rh atoms. In the fifth P site, P is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms.
DOI: 10.17188/1754800
title: Materials Data on ZrCrAgS4 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: 10.17188/1754801
title: Materials Data on Ho2SbO2 by Materials Project

description: Ho2SbO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. All Ho–Sb bond lengths are 3.50 Å. All Ho–O bond lengths are 2.22 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Ho3+ atoms. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1754802
title: Materials Data on Fe5(OF4)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: 10.17188/1754804
title: Materials Data on VNi5(PO4)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: 10.17188/1754806
title: Materials Data on Nd2ZnSb3 by Materials Project

description: (NdSb)2ZnSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, two NdSb clusters, and one zinc molecule. In each NdSb cluster, Nd3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Nd–Sb bond length is 2.70 Å. Sb+2.67- is bonded in a single-bond geometry to one Nd3+ atom.
DOI: 10.17188/1754807
title: Materials Data on NaAsO6 by Materials Project

description: NaAsO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NaAsO6 sheet oriented in the (1, 0, 0) direction. Na is bonded to five O atoms to form corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) As–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one As, and one O atom. The O–O bond length is 1.65 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent As atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two O atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom.
DOI: 10.17188/1754808
title: Materials Data on NbSnRu2 by Materials Project

description: NbRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.77 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.77 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1754809
title: Materials Data on Nb3Fe(PO4)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: 10.17188/1754810
title: Materials Data on MnFeNiO4 by Materials Project

description: NiFeMnO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (1.94 Å) and four longer (2.12 Å) Mn–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is two shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.11 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn3+, one Fe3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Mn3+, one Fe3+, and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing OMnFeNi2 trigonal pyramids.
DOI: 10.17188/1754811
title: Materials Data on Ba2NaTl by Materials Project

description: NaBa2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaBa2Tl ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Ba atoms. Both Na–Ba bond lengths are 3.87 Å. Ba is bonded in a linear geometry to one Na and one Tl atom. The Ba–Tl bond length is 3.33 Å. Tl is bonded in a linear geometry to two equivalent Ba atoms.