cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759598
title: Materials Data on K2RbLuV2O8 by Materials Project

description: RbK2LuV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.13 Å) and six longer (3.46 Å) Rb–O bond lengths. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.32 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Lu–O bond lengths are 2.21 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, three equivalent K1+, one Lu3+, and one V5+ atom.
DOI: 10.17188/1759599
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: 10.17188/1759600
title: Materials Data on KTaF6 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: 10.17188/1759601
title: Materials Data on Sr2LiSiN3 by Materials Project

description: LiSr2SiN3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.53 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are one shorter (1.90 Å) and two longer (2.29 Å) Li–N bond lengths. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–2.98 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.83 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, two Sr2+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to two Li1+, two Sr2+, and two Si4+ atoms. In the fifth N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form distorted edge-sharing NSr5Si octahedra. In the sixth N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form distorted NSr5Si octahedra that share corners with four equivalent NSr5Li octahedra and edges with five NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 5–16°. In the seventh N3- site, N3- is bonded to one Li1+ and five Sr2+ atoms to form a mixture of distorted corner and edge-sharing NSr5Li octahedra. The corner-sharing octahedra tilt angles range from 5–16°.
DOI: 10.17188/1759602
title: Materials Data on CrXeF10 by Materials Project

description: XeF5CrF5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen XeF5 clusters and four CrF5 ribbons oriented in the (1, 0, 0) direction. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There is three shorter (1.98 Å) and two longer (1.99 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In each CrF5 ribbon, there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.97 Å. In the second Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.98 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cr atom. In the second F site, F is bonded in a single-bond geometry to one Cr atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fourth F site, F is bonded in a single-bond geometry to one Cr atom. In the fifth F site, F is bonded in a single-bond geometry to one Cr atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the seventh F site, F is bonded in a single-bond geometry to one Cr atom. In the eighth F site, F is bonded in a single-bond geometry to one Cr atom. In the ninth F site, F is bonded in a single-bond geometry to one Cr atom. In the tenth F site, F is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1759604
title: Materials Data on K2SmAuCl6 by Materials Project

description: K2SmAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent SmCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.84 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.69 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sm3+, and one Au1+ atom.
DOI: 10.17188/1759606
title: Materials Data on Cd(N2Cl)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: 10.17188/1759607
title: Materials Data on LiV2PO7 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: 10.17188/1759609
title: Materials Data on K2V8O21 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: 10.17188/1759610
title: Materials Data on GaSiCN by Materials Project

description: GaN(SiC) is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ga3+ is bonded to three equivalent C4- and one N3- atom to form GaC3N tetrahedra that share corners with six equivalent GaC3N tetrahedra and corners with six equivalent SiCN3 tetrahedra. There is two shorter (1.94 Å) and one longer (1.95 Å) Ga–C bond length. The Ga–N bond length is 2.26 Å. Si4+ is bonded to one C4- and three equivalent N3- atoms to form SiCN3 tetrahedra that share corners with six equivalent GaC3N tetrahedra and corners with six equivalent SiCN3 tetrahedra. The Si–C bond length is 1.77 Å. There is one shorter (1.87 Å) and two longer (1.90 Å) Si–N bond length. C4- is bonded to three equivalent Ga3+ and one Si4+ atom to form CGa3Si tetrahedra that share corners with six equivalent CGa3Si tetrahedra and corners with six equivalent NGaSi3 tetrahedra. N3- is bonded to one Ga3+ and three equivalent Si4+ atoms to form NGaSi3 tetrahedra that share corners with six equivalent CGa3Si tetrahedra and corners with six equivalent NGaSi3 tetrahedra.
DOI: 10.17188/1759611
title: Materials Data on TiFe5O8 by Materials Project

description: TiFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Ti–O bond lengths are 2.01 Å. There are two inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is one shorter (1.92 Å) and three longer (1.94 Å) Fe–O bond length. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.18 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms.
DOI: 10.17188/1759612
title: Materials Data on HoHg2 by Materials Project

description: HoHg2 is Titanium Disilicide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted q6 geometry to ten equivalent Hg atoms. There are a spread of Ho–Hg bond distances ranging from 3.19–3.32 Å. Hg is bonded in a 10-coordinate geometry to five equivalent Ho atoms.
DOI: 10.17188/1759613
title: Materials Data on Sm12Co6Pb by Materials Project

description: Sm12Co6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to three equivalent Co and one Pb atom. There are one shorter (2.73 Å) and two longer (2.93 Å) Sm–Co bond lengths. The Sm–Pb bond length is 3.61 Å. Co is bonded in a 2-coordinate geometry to six equivalent Sm and one Co atom. The Co–Co bond length is 2.22 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent Sm atoms.
DOI: 10.17188/1759614
title: Materials Data on TiF3 by Materials Project

description: TiF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1759615
title: Materials Data on Na2LiTiF6 by Materials Project

description: Na2LiTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent TiF6 octahedra. All Na–F bond lengths are 2.81 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.00 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Ti3+ atom.
DOI: 10.17188/1759616
title: Materials Data on CaNi by Materials Project

description: CaNi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ca–Ni bond lengths are 2.97 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1759617
title: Materials Data on Cr2HgO7 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: 10.17188/1759619
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: 10.17188/1759620
title: Materials Data on LiAcHg2 by Materials Project

description: LiAcHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.30 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ac–Hg bond lengths are 3.30 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ac atoms.
DOI: 10.17188/1759621
title: Materials Data on LiMo2(PO4)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: 10.17188/1759622
title: Materials Data on Sm2SbS by Materials Project

description: Sm2SbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded to two equivalent Sb3- and four equivalent S2- atoms to form a mixture of edge and corner-sharing SmSb2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sm–Sb bond lengths are 3.02 Å. All Sm–S bond lengths are 3.02 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded to four equivalent Sb3- and two equivalent S2- atoms to form SmSb4S2 octahedra that share corners with six equivalent SmSb4S2 octahedra and edges with twelve SmSb2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Sb bond lengths are 3.02 Å. Both Sm–S bond lengths are 3.02 Å. Sb3- is bonded to six Sm+2.50+ atoms to form SbSm6 octahedra that share corners with six equivalent SbSm6 octahedra, edges with four equivalent SbSm6 octahedra, and edges with eight equivalent SSm6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Sm+2.50+ atoms to form SSm6 octahedra that share corners with six equivalent SSm6 octahedra, edges with four equivalent SSm6 octahedra, and edges with eight equivalent SbSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1759623
title: Materials Data on LiFeSiO4 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: 10.17188/1759624
title: Materials Data on CrB4Mo by Materials Project

description: MoCrB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mo3+ is bonded to twelve equivalent B+1.50- atoms to form MoB12 cuboctahedra that share edges with twelve equivalent CrB12 cuboctahedra, faces with two equivalent CrB12 cuboctahedra, and faces with six equivalent MoB12 cuboctahedra. All Mo–B bond lengths are 2.41 Å. Cr3+ is bonded to twelve equivalent B+1.50- atoms to form CrB12 cuboctahedra that share edges with twelve equivalent MoB12 cuboctahedra, faces with two equivalent MoB12 cuboctahedra, and faces with six equivalent CrB12 cuboctahedra. All Cr–B bond lengths are 2.28 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Mo3+, three equivalent Cr3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.74 Å.
DOI: 10.17188/1759626
title: Materials Data on KMg6Ti by Materials Project

description: KMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Ti atoms to form KMg10Ti2 cuboctahedra that share corners with four equivalent MgK2Mg10 cuboctahedra, corners with six equivalent KMg10Ti2 cuboctahedra, edges with two equivalent MgK2Mg10 cuboctahedra, edges with four equivalent TiK2Mg10 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.26–3.38 Å. Both K–Ti bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. There are one shorter (3.02 Å) and one longer (3.54 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent TiK2Mg10 cuboctahedra, corners with six equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiK2Mg10 cuboctahedra, edges with four equivalent MgK2Mg10 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent KMg10Ti2 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.38 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent K, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.29 Å. Both Mg–Ti bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent KMg10Ti2 cuboctahedra, corners with six equivalent MgK2Mg10 cuboctahedra, edges with two equivalent KMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent TiK2Mg10 cuboctahedra. Ti is bonded to two equivalent K and ten Mg atoms to form TiK2Mg10 cuboctahedra that share corners with four equivalent MgMg10Ti2 cuboctahedra, corners with six equivalent TiK2Mg10 cuboctahedra, edges with two equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent KMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra.
DOI: 10.17188/1759627
title: Materials Data on SrUO4 by Materials Project

description: SrUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent UO8 hexagonal bipyramids and edges with six equivalent SrO6 octahedra. All Sr–O bond lengths are 2.55 Å. U6+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share corners with six equivalent SrO6 octahedra and edges with six equivalent UO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of U–O bond distances ranging from 2.02–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms.
DOI: 10.17188/1759630
title: Materials Data on UHg3 by Materials Project

description: UHg3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded to twelve Hg atoms to form a mixture of face and corner-sharing UHg12 cuboctahedra. There are a spread of U–Hg bond distances ranging from 3.20–3.42 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent U atoms. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent U atoms.