cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739257
title: Materials Data on CuH11C6NO5 by Materials Project

description: CuC4NH5O5(CH3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four CuC4NH5O5 clusters. In each CuC4NH5O5 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one O2- atom. The C–C bond length is 1.51 Å. The C–N bond length is 1.35 Å. The C–O bond length is 1.25 Å. In the fourth C site, C is bonded in a trigonal non-coplanar geometry to one C and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom.
DOI: 10.17188/1739258
title: Materials Data on PrUN2 by Materials Project

description: UPrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent PrN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent PrN6 octahedra. The corner-sharing octahedral tilt angles are 10°. All U–N bond lengths are 2.36 Å. Pr3+ is bonded to six equivalent N3- atoms to form PrN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent PrN6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Pr–N bond lengths are 2.68 Å. N3- is bonded to three equivalent U3+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing NPr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739259
title: Materials Data on CoWN3 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: 10.17188/1739260
title: Materials Data on Mn2P2O7 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: 10.17188/1739261
title: Materials Data on LiCoBO3 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: 10.17188/1739262
title: Materials Data on BaNiCl3 by Materials Project

description: BaNiCl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Cl1- atoms to form BaCl12 cuboctahedra that share corners with six equivalent BaCl12 cuboctahedra, corners with six equivalent NiCl6 octahedra, faces with eight equivalent BaCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Cl bond distances ranging from 3.32–3.47 Å. Ni1+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent BaCl12 cuboctahedra, faces with six equivalent BaCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.48 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms.
DOI: 10.17188/1739263
title: Materials Data on Fe6O7F5 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: 10.17188/1739264
title: Materials Data on Dy5(SiSb)2 by Materials Project

description: Dy5(SiSb)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to three equivalent Si and three equivalent Sb atoms to form distorted DySi3Sb3 pentagonal pyramids that share corners with three equivalent DySi4Sb2 octahedra, corners with ten equivalent DySi3Sb3 pentagonal pyramids, edges with seven equivalent DySi3Sb3 pentagonal pyramids, faces with two equivalent DySi4Sb2 octahedra, and faces with two equivalent DySi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are one shorter (2.95 Å) and two longer (3.03 Å) Dy–Si bond lengths. There are a spread of Dy–Sb bond distances ranging from 3.14–3.17 Å. In the second Dy site, Dy is bonded to four equivalent Si and two equivalent Sb atoms to form DySi4Sb2 octahedra that share corners with four equivalent DySi4Sb2 octahedra, corners with twelve equivalent DySi3Sb3 pentagonal pyramids, and faces with eight equivalent DySi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are two shorter (3.05 Å) and two longer (3.07 Å) Dy–Si bond lengths. Both Dy–Sb bond lengths are 3.12 Å. Si is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded to seven Dy atoms to form a mixture of distorted corner and edge-sharing SbDy7 pentagonal bipyramids.
DOI: 10.17188/1739265
title: Materials Data on NdHoTl2 by Materials Project

description: HoNdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.33 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Nd–Tl bond lengths are 3.33 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Nd atoms.
DOI: 10.17188/1739266
title: Materials Data on CeFeSb2 by Materials Project

description: CeFeSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.20 Å) and four longer (3.36 Å) Ce–Sb bond lengths. Fe3+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.56 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1739267
title: Materials Data on YbSmS2 by Materials Project

description: YbSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–S bond lengths are 2.80 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.84 Å. S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of corner and edge-sharing SYb3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739268
title: Materials Data on CrGaTc2 by Materials Project

description: CrTc2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrTc2Ga ribbons oriented in the (1, 0, 0) direction. Cr3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Cr–Tc bond lengths are 2.14 Å. Tc3- is bonded in a linear geometry to one Cr3+ and one Ga3+ atom. The Tc–Ga bond length is 2.48 Å. Ga3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1739269
title: Materials Data on SrFe2Se2O by Materials Project

description: SrFe2Se2O crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a distorted water-like geometry to six equivalent Se2- and two equivalent O2- atoms. There are four shorter (3.32 Å) and two longer (3.50 Å) Sr–Se bond lengths. Both Sr–O bond lengths are 2.53 Å. Fe2+ is bonded to three equivalent Se2- and one O2- atom to form a mixture of distorted edge and corner-sharing FeSe3O tetrahedra. There are two shorter (2.57 Å) and one longer (2.60 Å) Fe–Se bond lengths. The Fe–O bond length is 1.95 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+ and three equivalent Fe2+ atoms. O2- is bonded to two equivalent Sr2+ and two equivalent Fe2+ atoms to form corner-sharing OSr2Fe2 tetrahedra.
DOI: 10.17188/1739270
title: Materials Data on Li3V3P8O29 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: 10.17188/1739271
title: Materials Data on AlPO5 by Materials Project

description: AlPO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.89 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a linear geometry to one Al and one P atom.
DOI: 10.17188/1739272
title: Materials Data on Mg2MnGa3S8 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: 10.17188/1739273
title: Materials Data on K3AuF6 by Materials Project

description: K3AuF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent AuF6 octahedra. All K–F bond lengths are 3.28 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.50 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.14 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Au3+ atom.
DOI: 10.17188/1739274
title: Materials Data on Zr2Ir by Materials Project

description: Zr2Ir is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ir atoms. All Zr–Ir bond lengths are 2.82 Å. Ir is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.
DOI: 10.17188/1739275
title: Materials Data on Co2PO5 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: 10.17188/1739276
title: Materials Data on Pr2Co3Ge5 by Materials Project

description: Pr2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Pr–Ge bond distances ranging from 2.95–3.29 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.44 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.44–2.80 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr, three Co, and two Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, three Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.95 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to three Co and four Ge atoms.
DOI: 10.17188/1739277
title: Materials Data on Mn3B7ClO13 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: 10.17188/1739278
title: Materials Data on La3MoO7 by Materials Project

description: La3MoO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.87 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of La–O bond distances ranging from 2.35–2.74 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mo–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo5+ atom.
DOI: 10.17188/1739280
title: Materials Data on Np3H by Materials Project

description: Np3H crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 10-coordinate geometry to six Np and four equivalent H atoms. There are three shorter (2.46 Å) and three longer (2.80 Å) Np–Np bond lengths. There are three shorter (2.80 Å) and one longer (2.92 Å) Np–H bond lengths. In the second Np site, Np is bonded in a trigonal planar geometry to six equivalent Np and three equivalent H atoms. All Np–H bond lengths are 2.17 Å. H is bonded in a distorted trigonal planar geometry to eleven Np atoms.
DOI: 10.17188/1739281
title: Materials Data on LiVGaO4 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: 10.17188/1739282
title: Materials Data on Cr2SbAs by Materials Project

description: Cr2SbAs is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Sb3- and three equivalent As3- atoms to form a mixture of edge, corner, and face-sharing CrSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Cr–Sb bond lengths are 2.70 Å. All Cr–As bond lengths are 2.59 Å. Sb3- is bonded to six equivalent Cr3+ atoms to form distorted edge-sharing SbCr6 pentagonal pyramids. As3- is bonded in a 6-coordinate geometry to six equivalent Cr3+ atoms.
DOI: 10.17188/1739283
title: Materials Data on Ba2B2AsH3F18 by Materials Project

description: Ba2(BF4)2(AsF6)(H3F4) crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–2.86 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.41 Å) and one longer (1.43 Å) B–F bond length. As5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.77 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.35 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom.
DOI: 10.17188/1739284
title: Materials Data on ZrInN2 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: 10.17188/1739285
title: Materials Data on B2(CN2)3 by Materials Project

description: B2(CN2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two B2(CN2)3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.41 Å) and two longer (1.47 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.41 Å) and two longer (1.47 Å) B–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.23 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.21 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one B3+ and one C4+ atom. The N–C bond length is 1.23 Å. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one B3+ and one C4+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one B3+ and one C4+ atom. The N–C bond length is 1.23 Å. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one B3+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to one B3+ and one C4+ atom. The N–C bond length is 1.23 Å. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one B3+ and one C4+ atom. The N–C bond length is 1.23 Å.
DOI: 10.17188/1739286
title: Materials Data on Li4MnCo3O8 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: 10.17188/1739287
title: Materials Data on LiMn(SiO3)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