cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748755
title: Materials Data on Li2CrO3 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: 10.17188/1748756
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: 10.17188/1748757
title: Materials Data on Li5V3P8O29 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: 10.17188/1748758
title: Materials Data on Yb2MgTl by Materials Project

description: MgYb2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Mg–Yb bond lengths are 3.34 Å. Yb is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Yb–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1748760
title: Materials Data on FeSb(PO4)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: 10.17188/1748761
title: Materials Data on Li2Co2(CO3)3 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: 10.17188/1748763
title: Materials Data on SrMgHg2 by Materials Project

description: SrMgHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrMgHg2 ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to two equivalent Hg atoms. Both Sr–Hg bond lengths are 3.60 Å. Mg is bonded in a linear geometry to two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.14 Å. Hg is bonded in a linear geometry to one Sr and one Mg atom.
DOI: 10.17188/1748764
title: Materials Data on Pr3Ru by Materials Project

description: Pr3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pr3Ru sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Ru atoms. There are one shorter (2.92 Å) and one longer (2.98 Å) Pr–Ru bond lengths. In the second Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Pr–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to six Pr atoms.
DOI: 10.17188/1748765
title: Materials Data on CuC8S4N4Cl by Materials Project

description: CuC8N4S4Cl crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.35 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.34 Å. The C–N bond length is 1.19 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted bent 150 degrees geometry to one C+2.50+ and one S2- atom. The C–S bond length is 1.58 Å. N3- is bonded in a distorted single-bond geometry to one C+2.50+ and one Cl1- atom. The N–Cl bond length is 2.62 Å. S2- is bonded in a distorted water-like geometry to one Cu1+ and one C+2.50+ atom. Cl1- is bonded in a square co-planar geometry to four equivalent N3- atoms.
DOI: 10.17188/1748766
title: Materials Data on CaGdCd2 by Materials Project

description: CaGdCd2 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 eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.30 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Gd–Cd bond lengths are 3.30 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Gd atoms.
DOI: 10.17188/1748767
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: 10.17188/1748769
title: Materials Data on Mn3CrFe2(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: 10.17188/1748771
title: Materials Data on KICl2O by Materials Project

description: KOICl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.19 Å. O is bonded in a bent 120 degrees geometry to two equivalent I atoms. Both O–I bond lengths are 2.10 Å. I is bonded in a square co-planar geometry to two equivalent O and two equivalent Cl atoms. Both I–Cl bond lengths are 2.63 Å. Cl is bonded to three equivalent K and one I atom to form a mixture of edge and corner-sharing ClK3I trigonal pyramids.
DOI: 10.17188/1748772
title: Materials Data on Li3Mn(CoO3)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: 10.17188/1748773
title: Materials Data on Y2MnCrO6 by Materials Project

description: Y2CrMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+, one Cr4+, and one Mn2+ atom to form distorted corner-sharing OY2MnCr trigonal pyramids.
DOI: 10.17188/1748774
title: Materials Data on Ag2Mo(I2O7)2 by Materials Project

description: MoAg2(O7I2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.23 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one I5+ atom. The O–I bond length is 1.96 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.37 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.47 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one I5+ atom. The O–I bond length is 1.88 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.70 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.
DOI: 10.17188/1748775
title: Materials Data on SrCr2O7 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: 10.17188/1748776
title: Materials Data on CeUO4 by Materials Project

description: UCeO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.32 Å. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.39 Å. O2- is bonded to two equivalent U5+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra.
DOI: 10.17188/1748777
title: Materials Data on HgBr3NO by Materials Project

description: HgNO(Br)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of twelve hydrobromic acid molecules; four mercury molecules; and four NO ribbons oriented in the (1, 0, 0) direction. In each NO ribbon, N3- is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.50 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent N3- atoms.
DOI: 10.17188/1748778
title: Materials Data on Pr3Ni3Bi4 by Materials Project

description: Pr3Ni3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Bi atoms. All Pr–Ni bond lengths are 3.03 Å. There are four shorter (3.38 Å) and four longer (3.49 Å) Pr–Bi bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.75 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms.
DOI: 10.17188/1748779
title: Materials Data on Li7Mn5O12 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: 10.17188/1748780
title: Materials Data on Mg3Si4(AgO7)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: 10.17188/1748781
title: Materials Data on Tb6Ti4Al43 by Materials Project

description: Tb6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Ti, and fifteen Al atoms. The Tb–Tb bond length is 3.50 Å. The Tb–Ti bond length is 3.50 Å. There are a spread of Tb–Al bond distances ranging from 3.09–3.49 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiTb2Al10 cuboctahedra and edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to two equivalent Tb and ten Al atoms to form distorted TiTb2Al10 cuboctahedra that share corners with four TiAl12 cuboctahedra, an edgeedge with one AlTi2Al10 cuboctahedra, and faces with six AlTi2Al10 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.62–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.00 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Ti, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three TiAl12 cuboctahedra, faces with two equivalent TiTb2Al10 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent TiTb2Al10 cuboctahedra.
DOI: 10.17188/1748782
title: Materials Data on LaH3(SO4)3 by Materials Project

description: LaH3(SO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom.
DOI: 10.17188/1748783
title: Materials Data on Eu3Ta by Materials Project

description: Eu3Ta is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Eu and four equivalent Ta atoms. All Eu–Eu bond lengths are 3.51 Å. All Eu–Ta bond lengths are 3.51 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to eight equivalent Eu and six equivalent Ta atoms. All Eu–Ta bond lengths are 4.05 Å. Ta is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms.
DOI: 10.17188/1748784
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.01 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.13 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.02 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.15 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.54 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.40 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.40 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.53 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.
DOI: 10.17188/1748785
title: Materials Data on BaMg6Ga by Materials Project

description: BaMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to eight Mg and two equivalent Ga atoms. There are a spread of Ba–Mg bond distances ranging from 3.48–3.68 Å. Both Ba–Ga bond lengths are 3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Ba, two equivalent Mg, and one Ga atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Ga bond length is 2.88 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, one Mg, and two equivalent Ga atoms. The Mg–Mg bond length is 3.17 Å. Both Mg–Ga bond lengths are 2.97 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Both Mg–Mg bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Ga is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms.
DOI: 10.17188/1748786
title: Materials Data on LiRuRhO4 by Materials Project

description: LiRuRhO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent RuO6 octahedra and corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent RhO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Ru–O bond lengths. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent RhO6 octahedra, and edges with four equivalent RuO6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ru4+, and one Rh3+ atom to form a mixture of distorted corner and edge-sharing OLiRu2Rh trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Ru4+, and two equivalent Rh3+ atoms to form a mixture of distorted corner and edge-sharing OLiRuRh2 trigonal pyramids.
DOI: 10.17188/1748787
title: Materials Data on YbB4 by Materials Project

description: YbB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eighteen B atoms. There are a spread of Yb–B bond distances ranging from 2.73–3.09 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal planar geometry to six equivalent Yb and three B atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Yb and five B atoms. There is one shorter (1.67 Å) and four longer (1.75 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Yb and five B atoms. Both B–B bond lengths are 1.81 Å.