cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736865
title: Materials Data on BrO2 by Materials Project

description: O2(BrO)2 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules and four hypobromous acid molecules.
DOI: 10.17188/1736866
title: Materials Data on Li3Cr2(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: 10.17188/1736867
title: Materials Data on AlFePO5 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: 10.17188/1736868
title: Materials Data on LiCrP2HO7 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: 10.17188/1736869
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.14 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.11 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.11 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.53 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.44 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.56 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.95 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.86 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to six Mg and four Si atoms.
DOI: 10.17188/1736870
title: Materials Data on Zn2GaSe4 by Materials Project

description: Zn2GaSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se+1.75- atoms to form ZnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Zn–Se bond lengths are 2.47 Å. Ga3+ is bonded to four equivalent Se+1.75- atoms to form GaSe4 tetrahedra that share corners with eight equivalent ZnSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Se+1.75- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Ga3+ atom.
DOI: 10.17188/1736871
title: Materials Data on Rb2TbCuCl6 by Materials Project

description: Rb2TbCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent TbCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.69 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.65 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TbCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Tb3+, and one Cu1+ atom.
DOI: 10.17188/1736872
title: Materials Data on MgAl2 by Materials Project

description: MgAl2 is Cuprite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg is bonded to six equivalent Al atoms to form a mixture of distorted edge and corner-sharing MgAl6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.64 Å) and four longer (2.85 Å) Mg–Al bond lengths. Al is bonded in a 4-coordinate geometry to three equivalent Mg and one Al atom. The Al–Al bond length is 2.58 Å.
DOI: 10.17188/1736873
title: Materials Data on HfGeOs by Materials Project

description: HfOsGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Os and five Ge atoms. There are two shorter (2.96 Å) and four longer (3.10 Å) Hf–Os bond lengths. There are four shorter (2.78 Å) and one longer (2.81 Å) Hf–Ge bond lengths. Os is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Os, and four Ge atoms. Both Os–Os bond lengths are 2.87 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Os atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Os atoms.
DOI: 10.17188/1736874
title: Materials Data on NiP3NO9 by Materials Project

description: (Ni(PO3)3)2N2 crystallizes in the trigonal R32 space group. The structure is three-dimensional and consists of three ammonia molecules and one Ni(PO3)3 framework. In the Ni(PO3)3 framework, Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ni–O bond lengths are 2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom.
DOI: 10.17188/1736875
title: Materials Data on Li2Mn2Si4O11 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: 10.17188/1736876
title: Materials Data on Rb2InAgI6 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: 10.17188/1736877
title: Materials Data on Tb3Th by Materials Project

description: ThTb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Tb atoms to form ThTb12 cuboctahedra that share corners with six equivalent ThTb12 cuboctahedra, corners with twelve equivalent TbTb8Th4 cuboctahedra, edges with eighteen equivalent TbTb8Th4 cuboctahedra, faces with eight equivalent ThTb12 cuboctahedra, and faces with twelve equivalent TbTb8Th4 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.58 Å) Th–Tb bond lengths. Tb is bonded to four equivalent Th and eight equivalent Tb atoms to form TbTb8Th4 cuboctahedra that share corners with four equivalent ThTb12 cuboctahedra, corners with fourteen equivalent TbTb8Th4 cuboctahedra, edges with six equivalent ThTb12 cuboctahedra, edges with twelve equivalent TbTb8Th4 cuboctahedra, faces with four equivalent ThTb12 cuboctahedra, and faces with sixteen equivalent TbTb8Th4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.56–3.59 Å.
DOI: 10.25318/1410038401-eng
title: Employment by industry, census metropolitan areas, annual

description: Number of employees by North American Industry Classification System (NAICS) and census metropolitan area, last 5 years.
DOI: 10.17188/1736878
title: Materials Data on H36Pb3C10(I5N2)2 by Materials Project

description: (CH2)4(CH3)2(CH3NH3)2(CH3NH2)2Pb3I10 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of sixteen methane molecules; eight methane molecules; eight methylammonium molecules; eight methylammonium molecules; and two Pb3I10 sheets oriented in the (0, 1, 0) direction. In each Pb3I10 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Pb–I bond distances ranging from 3.19–3.28 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Pb–I bond distances ranging from 3.10–3.34 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom.
DOI: 10.17188/1736880
title: Materials Data on GaC by Materials Project

description: CGa is Wurtzite structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four C3- atoms to form corner-sharing GaC4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.05 Å) Ga–C bond lengths. In the second Ga3+ site, Ga3+ is bonded to four C3- atoms to form corner-sharing GaC4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.05 Å) Ga–C bond lengths. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded to four Ga3+ atoms to form corner-sharing CGa4 tetrahedra. In the second C3- site, C3- is bonded to four Ga3+ atoms to form corner-sharing CGa4 tetrahedra.
DOI: 10.17188/1736881
title: Materials Data on KAlO2 by Materials Project

description: KAlO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.34 Å. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.74 Å. O2- is bonded in a linear geometry to six equivalent K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1736882
title: Materials Data on LiCo(CO3)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: 10.17188/1736884
title: Materials Data on CaGaCu by Materials Project

description: CaCuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Ga atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.29 Å. There are a spread of Ca–Ga bond distances ranging from 3.07–3.28 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Ca, one Cu, and three equivalent Ga atoms. The Cu–Cu bond length is 2.67 Å. There are two shorter (2.55 Å) and one longer (2.72 Å) Cu–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Ca, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 2.65 Å.
DOI: 10.17188/1736885
title: Materials Data on TaPRu by Materials Project

description: TaRuP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent P atoms. All Ta–Ru bond lengths are 2.58 Å. All Ta–P bond lengths are 2.58 Å. Ru is bonded to four equivalent Ta atoms to form RuTa4 tetrahedra that share corners with four equivalent PTa4 tetrahedra, corners with twelve equivalent RuTa4 tetrahedra, and edges with six equivalent PTa4 tetrahedra. P is bonded to four equivalent Ta atoms to form PTa4 tetrahedra that share corners with four equivalent RuTa4 tetrahedra, corners with twelve equivalent PTa4 tetrahedra, and edges with six equivalent RuTa4 tetrahedra.
DOI: 10.17188/1736886
title: Materials Data on CeRuRh by Materials Project

description: CeRuRh is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Ru and six equivalent Rh atoms. There are four shorter (3.15 Å) and two longer (3.23 Å) Ce–Ru bond lengths. There are four shorter (3.05 Å) and two longer (3.28 Å) Ce–Rh bond lengths. Ru is bonded to six equivalent Ce, two equivalent Ru, and four equivalent Rh atoms to form RuCe6Ru2Rh4 cuboctahedra that share corners with eight equivalent RhCe6Ru4Rh2 cuboctahedra, corners with ten equivalent RuCe6Ru2Rh4 cuboctahedra, edges with six equivalent RuCe6Ru2Rh4 cuboctahedra, faces with six equivalent RuCe6Ru2Rh4 cuboctahedra, and faces with twelve equivalent RhCe6Ru4Rh2 cuboctahedra. Both Ru–Ru bond lengths are 2.55 Å. All Ru–Rh bond lengths are 2.72 Å. Rh is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Rh atoms to form RhCe6Ru4Rh2 cuboctahedra that share corners with eight equivalent RuCe6Ru2Rh4 cuboctahedra, corners with ten equivalent RhCe6Ru4Rh2 cuboctahedra, edges with six equivalent RhCe6Ru4Rh2 cuboctahedra, faces with six equivalent RhCe6Ru4Rh2 cuboctahedra, and faces with twelve equivalent RuCe6Ru2Rh4 cuboctahedra. Both Rh–Rh bond lengths are 2.70 Å.
DOI: 10.17188/1736887
title: Materials Data on Y2TiSi2 by Materials Project

description: Ti(YSi)2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one titanium molecule and two YSi clusters. In each YSi cluster, Y3+ is bonded in a single-bond geometry to one Si4- atom. The Y–Si bond length is 2.66 Å. Si4- is bonded in a single-bond geometry to one Y3+ atom.
DOI: 10.17188/1736888
title: Materials Data on NbO2 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: 10.17188/1736889
title: Materials Data on CsMoC6 by Materials Project

description: CsMoC6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to twenty-four equivalent C+1.17- atoms. All Cs–C bond lengths are 3.90 Å. Mo6+ is bonded in an octahedral geometry to six equivalent C+1.17- atoms. All Mo–C bond lengths are 2.09 Å. C+1.17- is bonded in a linear geometry to four equivalent Cs1+, one Mo6+, and one C+1.17- atom. The C–C bond length is 1.27 Å.
DOI: 10.17188/1736890
title: Materials Data on MgH8(ClO2)2 by Materials Project

description: MgH8(O2Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four MgH8(O2Cl)2 clusters. Mg2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. Both Mg–Cl bond lengths are 2.61 Å. There are four 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 0.99 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. Cl1- is bonded in a single-bond geometry to one Mg2+ atom.
DOI: 10.17188/1736891
title: Materials Data on Ca6Si6O19 by Materials Project

description: Ca6Si6O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.45 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.74 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the fourth O site, O is bonded to three Ca and one Si atom to form a mixture of corner and edge-sharing OCa3Si tetrahedra. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms.
DOI: 10.17188/1736892
title: Materials Data on Sr4FeMoO8 by Materials Project

description: Sr4FeMoO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.84 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.97 Å) and two longer (2.07 Å) Mo–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.01 Å) and two longer (2.07 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Fe2+ atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4FeMo octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five Sr2+ and one Mo6+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr4FeMo octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–57°.