cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744493
title: Materials Data on VOF2 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: 10.17188/1744494
title: Materials Data on GaHCl2 by Materials Project

description: GaHCl2 is Protactinium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ac1o4jdr molecules. Ga3+ is bonded to one H1- and three Cl1- atoms to form distorted edge-sharing GaHCl3 tetrahedra. The Ga–H bond length is 1.53 Å. There are a spread of Ga–Cl bond distances ranging from 2.17–2.36 Å. H1- is bonded in a single-bond geometry to one Ga3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1744495
title: Materials Data on SmB7IO15 by Materials Project

description: SmB7O15I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.77 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Sm and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 1.96 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Sm atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one I atom. The O–I bond length is 2.23 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom. I is bonded in a 1-coordinate geometry to two O atoms.
DOI: 10.17188/1744496
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.65–2.95 Å. In the second 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 2.72–2.94 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.15 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.72 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.50 Å) and one longer (2.54 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.64 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.51 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.47 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1744497
title: Materials Data on Cs2NaDyCl6 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: 10.17188/1744498
title: Materials Data on SrCa7Ti2Mn6O23 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: 10.17188/1744499
title: Materials Data on Co3O4 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: 10.17188/1744500
title: Materials Data on Sr3Hg by Materials Project

description: Sr3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted square co-planar geometry to four equivalent Hg atoms. All Sr–Hg bond lengths are 3.90 Å. Hg is bonded to twelve equivalent Sr atoms to form a mixture of corner and face-sharing HgSr12 cuboctahedra.
DOI: 10.17188/1744501
title: Materials Data on MgZn by Materials Project

description: MgZn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 2.89 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1744502
title: Materials Data on Li3V(Si2O5)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: 10.17188/1744503
title: Materials Data on Ba3Al3As5 by Materials Project

description: Ba3Al3As5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are three shorter (3.29 Å) and three longer (3.72 Å) Ba–As bond lengths. In the third Ba2+ site, Ba2+ is bonded to six equivalent As3- atoms to form distorted BaAs6 octahedra that share corners with twelve equivalent AlAs4 tetrahedra and edges with three equivalent AlAs4 tetrahedra. All Ba–As bond lengths are 3.26 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent AlAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, and edges with two equivalent AlAs4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.58 Å) Al–As bond lengths. In the second Al3+ site, Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent BaAs6 octahedra, corners with two AlAs4 tetrahedra, and edges with two AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–65°. There are a spread of Al–As bond distances ranging from 2.44–2.59 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four Ba2+ and three Al3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms.
DOI: 10.17188/1744504
title: Materials Data on NiMo4O15 by Materials Project

description: Mo4NiO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.22 Å. Ni is bonded in an octahedral geometry to six O atoms. There are four shorter (2.03 Å) and two longer (2.06 Å) Ni–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Ni atom. In the second O site, O is bonded in a linear geometry to one Mo and one Ni atom. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the sixth O site, O is bonded in a linear geometry to two Mo atoms. In the seventh O site, O is bonded in a linear geometry to one Mo and one Ni atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1744505
title: Materials Data on HfNiSb by Materials Project

description: HfNiSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sb atoms. There are a spread of Hf–Ni bond distances ranging from 2.91–3.21 Å. There are a spread of Hf–Sb bond distances ranging from 2.92–3.29 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sb atoms. There are a spread of Ni–Sb bond distances ranging from 2.52–2.63 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Ni atoms.
DOI: 10.17188/1744506
title: Materials Data on U(NO5)2 by Materials Project

description: UNO8NO2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two nitrous acid molecules and two UNO8 clusters. In each UNO8 cluster, U is bonded in a distorted linear geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. N is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both N–O bond lengths are 1.26 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a 2-coordinate geometry to one U and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to one U and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one U and one O atom.
DOI: 10.17188/1744507
title: Materials Data on PrYAl6 by Materials Project

description: PrYAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to twelve Al atoms to form distorted PrAl12 cuboctahedra that share corners with six equivalent PrAl12 cuboctahedra, faces with two equivalent PrAl12 cuboctahedra, and faces with six equivalent YAl12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.22 Å) Pr–Al bond lengths. Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with six equivalent YAl12 cuboctahedra, faces with two equivalent YAl12 cuboctahedra, and faces with six equivalent PrAl12 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.23 Å) Y–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Y, and six Al atoms. Both Al–Al bond lengths are 2.81 Å.
DOI: 10.17188/1744508
title: Materials Data on Ti3Fe7O15 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: 10.17188/1744509
title: Materials Data on Zn3Co2(CN)12 by Materials Project

description: Zn(CoZn(CN)6)2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of one CoZn(CN)6 framework and one zinc molecule. In the CoZn(CN)6 framework, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. Zn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Zn–N bond distances ranging from 2.08–2.17 Å. There are three inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+2.17+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+2.17+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+2.17+ atom.
DOI: 10.17188/1744510
title: Materials Data on Li2CrCSO7 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: 10.17188/1744511
title: Materials Data on Sr5Mn5O13 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: 10.17188/1744512
title: Materials Data on DyOs2 by Materials Project

description: DyOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are nine shorter (3.13 Å) and three longer (3.15 Å) Dy–Os bond lengths. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Dy3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsDy6Os6 cuboctahedra. All Os–Os bond lengths are 2.72 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Dy3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsDy6Os6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.76 Å) Os–Os bond lengths.
DOI: 10.17188/1744513
title: Materials Data on Mn6OF11 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: 10.17188/1744515
title: Materials Data on Na2Ti3Fe(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1744516
title: Materials Data on Rb2In(IO3)6 by Materials Project

description: Rb2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.22 Å. In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.16–2.18 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.85 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1744517
title: Materials Data on Ca5As3ClO12 by Materials Project

description: Ca5(AsO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.48 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.96 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- and one Cl1- atom to form distorted CaClO5 pentagonal pyramids that share corners with six equivalent CaClO5 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.55 Å. The Ca–Cl bond length is 2.80 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaClO5 pentagonal pyramids and an edgeedge with one CaClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one As5+ atom to form distorted edge-sharing OCa3As tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one As5+ atom. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1744518
title: Materials Data on Ba3Mo2(P2O9)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: 10.17188/1744519
title: Materials Data on Cs2MgZr(PO4)3 by Materials Project

description: Cs2MgZr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.42 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.36 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–O bond lengths. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.14 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Cs, one Mg, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs, one Mg, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to three Cs, one Zr, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zr, and one P atom.