cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663475
title: Materials Data on Dy3SbO7 by Materials Project

description: Dy3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Dy–O bond distances ranging from 2.22–2.46 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.80 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing ODy3Sb tetrahedra. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Sb5+ atom.
DOI: 10.17188/1663476
title: Materials Data on HoAgSe2 by Materials Project

description: AgHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.85 Å) and four longer (2.89 Å) Ho–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.85 Å) and four longer (2.89 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ho3+ and two equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SeHo4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to two equivalent Ho3+ and four equivalent Ag1+ atoms to form SeHo2Ag4 octahedra that share corners with six equivalent SeHo2Ag4 octahedra and edges with twelve SeHo4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1663477
title: Materials Data on SrLi4NiO4 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: 10.17188/1663478
title: Materials Data on HfVAu2 by Materials Project

description: HfVAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfVAu2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.62 Å. V is bonded in a linear geometry to two equivalent Au atoms. Both V–Au bond lengths are 2.64 Å. Au is bonded in a linear geometry to one Hf and one V atom.
DOI: 10.17188/1663479
title: Materials Data on Mg4SiSn by Materials Project

description: Mg4SnSi crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four silicon molecules and one Mg4Sn framework. In the Mg4Sn framework, Mg is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Sn atoms. There are three shorter (2.86 Å) and three longer (2.88 Å) Mg–Mg bond lengths. All Mg–Sn bond lengths are 3.37 Å. Sn is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms.
DOI: 10.17188/1663480
title: Materials Data on YThFe14B by Materials Project

description: ThYFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to one Th, two equivalent Y, sixteen Fe, and one B atom. The Th–Th bond length is 3.56 Å. Both Th–Y bond lengths are 3.80 Å. There are a spread of Th–Fe bond distances ranging from 3.05–3.37 Å. The Th–B bond length is 2.89 Å. Y is bonded in a 12-coordinate geometry to two equivalent Th, sixteen Fe, and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.23 Å. Both Y–B bond lengths are 3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.72 Å. The Fe–B bond length is 2.09 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. In the third Fe site, Fe is bonded to two equivalent Th, one Y, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeYTh2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.50 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Th, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.55 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded to two equivalent Th, two equivalent Y, and eight Fe atoms to form a mixture of corner and face-sharing FeY2Th2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, and six Fe atoms.
DOI: 10.17188/1663481
title: Materials Data on Na3VS2(O4F)2 by Materials Project

description: Na3VS2(O4F)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.44–2.54 Å. The Na–F bond length is 2.41 Å. In the second Na1+ site, Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted NaO2F4 pentagonal pyramids that share corners with two equivalent VO4F2 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one VO4F2 octahedra, and edges with two equivalent NaO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. Both Na–O bond lengths are 2.32 Å. There are two shorter (2.39 Å) and two longer (2.48 Å) Na–F bond lengths. V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent NaO2F4 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO2F4 pentagonal pyramid. There are two shorter (2.03 Å) and two longer (2.08 Å) V–O bond lengths. Both V–F bond lengths are 1.95 Å. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO4F2 octahedra and a cornercorner with one NaO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one S5+ atom. F1- is bonded to three Na1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra.
DOI: 10.17188/1663482
title: Materials Data on Lu2WO6 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: 10.17188/1663483
title: Materials Data on PrIn2Rh by Materials Project

description: PrRhIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to three equivalent Rh and ten equivalent In atoms. There are one shorter (2.95 Å) and two longer (3.16 Å) Pr–Rh bond lengths. There are a spread of Pr–In bond distances ranging from 3.37–3.53 Å. Rh is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. There are two shorter (2.81 Å) and four longer (2.84 Å) Rh–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Pr and three equivalent Rh atoms.
DOI: 10.17188/1663484
title: Materials Data on Sr2MnAlCu2O7 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: 10.17188/1663485
title: Materials Data on Na2ZnH4(SO4)2 by Materials Project

description: Na2ZnH4(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent SO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. Zn2+ is bonded in a distorted linear geometry to two equivalent H1+ and two equivalent O2- atoms. Both Zn–H bond lengths are 2.10 Å. Both Zn–O bond lengths are 1.86 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Zn2+ and one H1+ atom. S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S4+ atom.
DOI: 10.17188/1663486
title: Materials Data on Ba2YCu3S7 by Materials Project

description: Ba2YCu3S7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.55 Å. Y3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (2.89 Å) Y–S bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.21 Å) and two longer (2.36 Å) Cu–S bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five S2- atoms to form corner-sharing CuS5 trigonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.29–2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.
DOI: 10.17188/1663487
title: Materials Data on SrCa3Mn4O10 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: 10.17188/1663488
title: Materials Data on LiNi2(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: 10.17188/1663490
title: Materials Data on Ba2Cu(SCl)2 by Materials Project

description: Ba2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Cl1- atoms. All Ba–S bond lengths are 3.19 Å. There are one shorter (3.23 Å) and four longer (3.45 Å) Ba–Cl bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form distorted corner-sharing CuS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.33 Å. Both Cu–Cl bond lengths are 3.18 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom.
DOI: 10.17188/1663491
title: Materials Data on LiNiBO3 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: 10.17188/1663493
title: Materials Data on Li6Mn3(PO4)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: 10.17188/1663494
title: Materials Data on Na2AlHgF6 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: 10.17188/1663496
title: Materials Data on MgOsN 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: 10.17188/1663497
title: Materials Data on LiFePO4 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: 10.17188/1663498
title: Materials Data on AlTc2Mo by Materials Project

description: MoTc2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MoTc2Al ribbons oriented in the (1, 0, 0) direction. Mo3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Mo–Tc bond lengths are 2.21 Å. Tc3- is bonded in a linear geometry to one Mo3+ and one Al3+ atom. The Tc–Al bond length is 2.52 Å. Al3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1663499
title: Materials Data on Na2ZrSi4H4O13 by Materials Project

description: Na2ZrSi4H4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1663501
title: Materials Data on AgN4O3 by Materials Project

description: (Ag)2(N2)3(NO3)2 crystallizes in the hexagonal P-62c space group. The structure is zero-dimensional and consists of six ammonia molecules, two nitric acid molecules, and two silver molecules.
DOI: 10.17188/1663502
title: Materials Data on Ba3Ca by Materials Project

description: Ba3Ca is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with four equivalent CaBa12 cuboctahedra, corners with fourteen equivalent BaBa8Ca4 cuboctahedra, edges with six equivalent CaBa12 cuboctahedra, edges with twelve equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Ca4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.31–4.37 Å. There are two shorter (4.32 Å) and two longer (4.34 Å) Ba–Ca bond lengths. Ca is bonded to twelve equivalent Ba atoms to form CaBa12 cuboctahedra that share corners with six equivalent CaBa12 cuboctahedra, corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eighteen equivalent BaBa8Ca4 cuboctahedra, faces with eight equivalent CaBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ca4 cuboctahedra.
DOI: 10.17188/1663504
title: Materials Data on KV2PO11 by Materials Project

description: KV2PO11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.30 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of V–O bond distances ranging from 1.64–2.21 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of V–O bond distances ranging from 1.68–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one V, and one O atom. The O–O bond length is 1.62 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two V atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one V atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and two V atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent V atoms.
DOI: 10.17188/1663505
title: Materials Data on LiLu2Co by Materials Project

description: LiLu2Co is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. All Li–Lu bond lengths are 2.92 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Co atoms. All Lu–Co bond lengths are 2.92 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.