cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747036
title: Materials Data on Pr2Co16Cu by Materials Project

description: Pr2Co16Cu crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.22 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to eighteen Co and one Cu atom. There are a spread of Pr–Co bond distances ranging from 3.02–3.28 Å. The Pr–Cu bond length is 2.98 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Pr, nine Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.37–2.70 Å. The Co–Cu bond length is 2.67 Å. In the second Co site, Co is bonded to three Pr, eight Co, and one Cu atom to form CoPr3Co8Cu cuboctahedra that share corners with fifteen CoPr3Co8Cu cuboctahedra, edges with eight CoPr2Co9Cu cuboctahedra, and faces with ten CoPr3Co8Cu cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Co–Co bond lengths. The Co–Cu bond length is 2.61 Å. In the third Co site, Co is bonded to three Pr and nine Co atoms to form CoPr3Co9 cuboctahedra that share corners with fifteen CoPr3Co8Cu cuboctahedra, edges with eight CoPr2Co9Cu cuboctahedra, and faces with ten CoPr3Co8Cu cuboctahedra. There are two shorter (2.41 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two Pr, nine Co, and one Cu atom to form distorted CoPr2Co9Cu cuboctahedra that share corners with fourteen CoPr2Co9Cu cuboctahedra, edges with six CoPr3Co8Cu cuboctahedra, and faces with ten CoPr3Co8Cu cuboctahedra. The Co–Co bond length is 2.53 Å. The Co–Cu bond length is 2.60 Å. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Pr, twelve Co, and one Cu atom. The Co–Cu bond length is 2.45 Å. Cu is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms.
DOI: 10.17188/1747037
title: Materials Data on Mn(PO3)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: 10.17188/1747038
title: Materials Data on DyLuRu2 by Materials Project

description: LuDyRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Lu–Ru bond lengths are 2.92 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Dy–Ru bond lengths are 2.92 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.
DOI: 10.17188/1747039
title: Materials Data on BaPm3 by Materials Project

description: BaPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Pm atoms to form BaPm12 cuboctahedra that share corners with four equivalent BaPm12 cuboctahedra, corners with eight equivalent PmBa4Pm8 cuboctahedra, edges with eight equivalent BaPm12 cuboctahedra, edges with sixteen equivalent PmBa4Pm8 cuboctahedra, faces with four equivalent BaPm12 cuboctahedra, and faces with fourteen PmBa4Pm8 cuboctahedra. There are eight shorter (3.77 Å) and four longer (3.83 Å) Ba–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Ba and eight Pm atoms to form PmBa4Pm8 cuboctahedra that share corners with twelve equivalent PmBa4Pm8 cuboctahedra, edges with eight equivalent BaPm12 cuboctahedra, edges with sixteen PmBa4Pm8 cuboctahedra, faces with four equivalent BaPm12 cuboctahedra, and faces with fourteen PmBa4Pm8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.83 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Ba and eight equivalent Pm atoms to form PmBa4Pm8 cuboctahedra that share corners with four equivalent PmBa4Pm8 cuboctahedra, corners with eight equivalent BaPm12 cuboctahedra, edges with twenty-four PmBa4Pm8 cuboctahedra, faces with six equivalent BaPm12 cuboctahedra, and faces with twelve PmBa4Pm8 cuboctahedra.
DOI: 10.17188/1747040
title: Materials Data on Rh2O3 by Materials Project

description: Rh2O3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Rh2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.13 Å) Rh–O bond lengths. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.00–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Rh3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Rh3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Rh3+ atoms.
DOI: 10.17188/1747041
title: Materials Data on MnSi2Ni by Materials Project

description: MnNiSi2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mn4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.31–2.50 Å. Ni4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.52 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 5-coordinate geometry to three equivalent Mn4+ and four equivalent Ni4+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four equivalent Mn4+ and three equivalent Ni4+ atoms.
DOI: 10.17188/1747042
title: Materials Data on Al2Sn2O7 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: 10.17188/1747043
title: Materials Data on Ba2HoMoO6 by Materials Project

description: Ba2HoMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent HoO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 3.00 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.24 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Mo5+ atom.
DOI: 10.17188/1747044
title: Materials Data on Li9Mn3P8O29 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: 10.17188/1747045
title: Materials Data on Tm3Ge13Os4 by Materials Project

description: Tm3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Tm–Os bond lengths are 3.20 Å. There are eight shorter (3.18 Å) and four longer (3.24 Å) Tm–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ge atoms. All Os–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Tm, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 3.02 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1747046
title: Materials Data on Yb2TlSn by Materials Project

description: Yb2TlSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Sn atoms. All Yb–Tl bond lengths are 3.32 Å. All Yb–Sn bond lengths are 3.32 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1747048
title: Materials Data on Li3MnV(PO4)3 by Materials Project

description: Li3VMn(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.30–2.52 Å. In the second Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.28–2.52 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.01–2.04 Å. In the second V4+ site, V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. All V–O bond lengths are 1.95 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mn–O bond lengths are 2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1747049
title: Materials Data on TbFeGe2 by Materials Project

description: TbFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Fe and ten Ge atoms. All Tb–Fe bond lengths are 3.25 Å. There are a spread of Tb–Ge bond distances ranging from 3.10–3.22 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.29–2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tb, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Fe atoms.
DOI: 10.17188/1747050
title: Materials Data on V(PO3)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: 10.17188/1747051
title: Materials Data on Na3Li3Fe2P2(CO7)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: 10.17188/1747052
title: Materials Data on Li6Mn(FeO3)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: 10.17188/1747053
title: Materials Data on LaSbO4 by Materials Project

description: LaSbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with four equivalent LaO6 octahedra, corners with six equivalent SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of La–O bond distances ranging from 2.39–2.55 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra, an edgeedge with one LaO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Sb–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Sb5+ atom.
DOI: 10.17188/1747054
title: Materials Data on Co(CO)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: 10.17188/1747055
title: Materials Data on CsC4S4N8O2F by Materials Project

description: CsC2N4S2F(CN2)2(SO)2 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of eight formamidine molecules; eight sulfur monoxide molecules; and two CsC2N4S2F sheets oriented in the (0, 0, 1) direction. In each CsC2N4S2F sheet, Cs1+ is bonded in a 8-coordinate geometry to four equivalent N+0.50- atoms. All Cs–N bond lengths are 3.37 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N+0.50- and one F1- atom. Both C–N bond lengths are 1.30 Å. The C–F bond length is 1.65 Å. N+0.50- is bonded in a 1-coordinate geometry to one Cs1+, one C4+, and one S2- atom. The N–S bond length is 1.80 Å. S2- is bonded in a distorted L-shaped geometry to two equivalent N+0.50- atoms. F1- is bonded in a linear geometry to two equivalent C4+ atoms.
DOI: 10.17188/1747056
title: Materials Data on K2CaPrO4 by Materials Project

description: K2CaPrO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.80 Å) and four longer (2.84 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with two equivalent PrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) K–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent KO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.40 Å) and four longer (2.45 Å) Ca–O bond lengths. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent KO6 octahedra, edges with two equivalent PrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.36 Å) and four longer (2.44 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three K1+, two equivalent Ca2+, and one Pr4+ atom to form a mixture of edge and corner-sharing OK3Ca2Pr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three K1+, one Ca2+, and two equivalent Pr4+ atoms to form OK3CaPr2 octahedra that share corners with six equivalent OK3CaPr2 octahedra and edges with twelve OK3Ca2Pr octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1747057
title: Materials Data on Co3TeO8 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: 10.17188/1747058
title: Materials Data on ErScO3 by Materials Project

description: ErScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.85 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sc–O bond distances ranging from 2.09–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OEr2Sc2 trigonal pyramids.
DOI: 10.17188/1747059
title: Materials Data on Ca2ZnIn by Materials Project

description: Ca2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Ca–Zn bond lengths are 3.28 Å. All Ca–In bond lengths are 3.28 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1747060
title: Materials Data on ErH3 by Materials Project

description: ErH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Er3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Er–H bond distances ranging from 2.11–2.47 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. In the second H1- site, H1- is bonded to four equivalent Er3+ atoms to form a mixture of distorted corner, edge, and face-sharing HEr4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms.
DOI: 10.17188/1747061
title: Materials Data on LiMn2O3 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: 10.17188/1747063
title: Materials Data on CeAlSi by Materials Project

description: CeAlSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of face and edge-sharing CeAl6Si6 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.22 Å) Ce–Al bond lengths. There are four shorter (3.21 Å) and two longer (3.23 Å) Ce–Si bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.21 Å) and four longer (3.22 Å) Al–Ce bond lengths. There are two shorter (2.43 Å) and one longer (2.44 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.21 Å) and four longer (3.22 Å) Al–Ce bond lengths. There are two shorter (2.43 Å) and one longer (2.44 Å) Al–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Ce and three Al atoms.