cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679934
title: Materials Data on Mg3Sc by Materials Project

description: Mg3Sc is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Sc atoms to form MgMg8Sc4 cuboctahedra that share corners with twelve equivalent MgMg8Sc4 cuboctahedra, edges with eight equivalent ScMg12 cuboctahedra, edges with sixteen equivalent MgMg8Sc4 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Sc4 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–Sc bond lengths are 3.19 Å. Sc is bonded to twelve equivalent Mg atoms to form ScMg12 cuboctahedra that share corners with twelve equivalent ScMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Sc4 cuboctahedra, faces with six equivalent ScMg12 cuboctahedra, and faces with twelve equivalent MgMg8Sc4 cuboctahedra.
DOI: 10.17188/1679936
title: Materials Data on Ho3Ni2 by Materials Project

description: Ho3Ni2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in an octahedral geometry to six equivalent Ni atoms. All Ho–Ni bond lengths are 2.90 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are three shorter (2.75 Å) and three longer (2.90 Å) Ho–Ni bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.81–3.30 Å. Ni is bonded in a 9-coordinate geometry to eight Ho and one Ni atom. The Ni–Ni bond length is 2.53 Å.
DOI: 10.17188/1679937
title: Materials Data on Er4Co by Materials Project

description: Er4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Co clusters. Er is bonded in a single-bond geometry to one Co atom. The Er–Co bond length is 2.46 Å. Co is bonded in a tetrahedral geometry to four equivalent Er atoms.
DOI: 10.17188/1679938
title: Materials Data on VF3 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: 10.17188/1679939
title: Materials Data on Yb3Pd by Materials Project

description: Yb3Pd is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to three equivalent Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.93–3.39 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. There are one shorter (2.86 Å) and one longer (2.92 Å) Yb–Pd bond lengths. Pd is bonded in a 6-coordinate geometry to eight Yb atoms.
DOI: 10.17188/1679940
title: Materials Data on FeOF 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: 10.17188/1679941
title: Materials Data on WSCl4 by Materials Project

description: WSCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSCl4 clusters. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S2- and four Cl1- atoms. The W–S bond length is 2.11 Å. There are three shorter (2.30 Å) and one longer (2.33 Å) W–Cl bond lengths. S2- is bonded in a single-bond geometry to one W6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1679944
title: Materials Data on DyHo3 by Materials Project

description: Ho3Dy is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Dy atoms to form HoDy4Ho8 cuboctahedra that share corners with twelve equivalent HoDy4Ho8 cuboctahedra, edges with eight equivalent DyHo12 cuboctahedra, edges with sixteen equivalent HoDy4Ho8 cuboctahedra, faces with four equivalent DyHo12 cuboctahedra, and faces with fourteen equivalent HoDy4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.53 Å. All Ho–Dy bond lengths are 3.53 Å. Dy is bonded to twelve equivalent Ho atoms to form DyHo12 cuboctahedra that share corners with twelve equivalent DyHo12 cuboctahedra, edges with twenty-four equivalent HoDy4Ho8 cuboctahedra, faces with six equivalent DyHo12 cuboctahedra, and faces with twelve equivalent HoDy4Ho8 cuboctahedra.
DOI: 10.17188/1680062
title: Materials Data on H8C3N2O by Materials Project

description: (CNH4)2CO crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and sixteen methylamine molecules.
DOI: 10.17188/1680063
title: Materials Data on As2C4S2O by Materials Project

description: C4As2S2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight C4As2S2O ribbons oriented in the (0, 1, 0) direction. there are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a 1-coordinate geometry to one C3+ and one S2- atom. The C–C bond length is 1.34 Å. The C–S bond length is 1.90 Å. In the second C3+ site, C3+ is bonded in a 1-coordinate geometry to one C3+, one As3-, and one S2- atom. The C–As bond length is 1.91 Å. The C–S bond length is 1.76 Å. In the third C3+ site, C3+ is bonded in a 1-coordinate geometry to one C3+ and one S2- atom. The C–C bond length is 1.34 Å. The C–S bond length is 1.88 Å. In the fourth C3+ site, C3+ is bonded in a 1-coordinate geometry to one C3+, one As3-, and one S2- atom. The C–As bond length is 1.91 Å. The C–S bond length is 1.77 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to one C3+, one S2-, and one O2- atom. The As–S bond length is 2.36 Å. The As–O bond length is 1.84 Å. In the second As3- site, As3- is bonded in a 3-coordinate geometry to one C3+, one S2-, and one O2- atom. The As–S bond length is 2.38 Å. The As–O bond length is 1.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two C3+, one As3-, and two equivalent O2- atoms. There are one shorter (3.05 Å) and one longer (3.18 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two C3+ and one As3- atom. O2- is bonded in a distorted bent 120 degrees geometry to two As3- and two equivalent S2- atoms.
DOI: 10.17188/1680064
title: Materials Data on Ca2ZnHg by Materials Project

description: Ca2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Ca–Hg bond lengths are 3.24 Å. All Ca–Zn bond lengths are 3.24 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1680065
title: Materials Data on ZrGaRu2 by Materials Project

description: ZrRu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Zr–Ru bond lengths are 2.73 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Ga atoms. All Ru–Ga bond lengths are 2.73 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1680066
title: Materials Data on Si2Os by Materials Project

description: OsSi2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Os8+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Os–Si bond distances ranging from 2.46–2.61 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 5-coordinate geometry to five equivalent Os8+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Os8+ and three equivalent Si4- atoms. There are one shorter (2.29 Å) and two longer (2.60 Å) Si–Si bond lengths.
DOI: 10.17188/1680067
title: Materials Data on RbFe2F6 by Materials Project

description: RbFe2F6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.30 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–F bond distances ranging from 2.00–2.17 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There is four shorter (1.95 Å) and two longer (1.99 Å) Fe–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1680069
title: Materials Data on K2Ca5N4 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: 10.17188/1680070
title: Materials Data on TaP2H27C9Cl2 by Materials Project

description: TaC3H9Cl2(P(CH3)3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight dichlorotrimethyltantalum(v) molecules and sixteen trimethylphosphine molecules.
DOI: 10.17188/1680071
title: Materials Data on LiZn3 by Materials Project

description: LiZn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to six equivalent Zn atoms to form distorted LiZn6 cuboctahedra that share corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent LiZn6 cuboctahedra, and faces with two equivalent ZnZn12 cuboctahedra. There are two shorter (2.72 Å) and four longer (2.73 Å) Li–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent LiZn6 cuboctahedra, corners with eighteen ZnZn12 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent LiZn6 cuboctahedra, and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.73–2.80 Å. In the second Zn site, Zn is bonded to three equivalent Li and three equivalent Zn atoms to form distorted ZnLi3Zn3 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, and faces with two equivalent ZnLi3Zn3 cuboctahedra.
DOI: 10.17188/1680072
title: Materials Data on GdH18C4N6Cl3O8 by Materials Project

description: GdC4N6H18O8ClCl2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrochloric acid molecules and four GdC4N6H18O8Cl ribbons oriented in the (1, 0, 0) direction. In each GdC4N6H18O8Cl ribbon, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.43 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent H1+ atoms.
DOI: 10.17188/1680073
title: Materials Data on ErGaAg by Materials Project

description: ErAgGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ga atoms. There are a spread of Er–Ag bond distances ranging from 3.10–3.28 Å. There are a spread of Er–Ga bond distances ranging from 3.12–3.24 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Er, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 2.78 Å. There are two shorter (2.62 Å) and one longer (2.88 Å) Ag–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Ag, and one Ga atom. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1680074
title: Materials Data on CsCaCl3 by Materials Project

description: CsCaCl3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.63–4.13 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.74 Å) and two longer (2.75 Å) Ca–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1680075
title: Materials Data on TiCrN2 by Materials Project

description: TiCrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent CrN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent CrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–N bond lengths are 2.11 Å. Cr2+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent CrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Cr–N bond lengths are 2.08 Å. N3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of corner and edge-sharing NTi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1680076
title: Materials Data on LaNdCuO4 by Materials Project

description: LaNdCuO4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.72 Å) Nd–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent La3+ atoms to form OLa2Nd2 tetrahedra that share corners with twelve equivalent OLa2Nd2Cu2 octahedra, corners with four equivalent OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa2Nd2 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Nd2Cu2 octahedra that share corners with two equivalent OLa2Nd2Cu2 octahedra, corners with twelve equivalent OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, edges with two equivalent OLa2Nd2 tetrahedra, and faces with four equivalent OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1680077
title: Materials Data on PrYSi2O7 by Materials Project

description: PrYSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.90 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.69 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+, two equivalent Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom.
DOI: 10.17188/1680079
title: Materials Data on Cs2Ca5N4 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: 10.17188/1680080
title: Materials Data on AlZnCu2 by Materials Project

description: Cu2ZnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Al atoms. All Cu–Zn bond lengths are 2.57 Å. All Cu–Al bond lengths are 2.57 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1680081
title: Materials Data on LiFe2O3 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: 10.17188/1680082
title: Materials Data on Li2Mn3TeO8 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