cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720118
title: Materials Data on Ba4PrEr(Cu3O7)2 by Materials Project

description: Ba4ErPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Er–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Pr–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.26 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.33 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1720120
title: Materials Data on Li3Cr2(CoO4)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: 10.17188/1720121
title: Materials Data on TmInAu by Materials Project

description: TmAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.06 Å) and one longer (3.13 Å) Tm–Au bond lengths. There are two shorter (3.24 Å) and four longer (3.38 Å) Tm–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent In atoms. All Au–In bond lengths are 2.82 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent In atoms. All Au–In bond lengths are 2.90 Å. In is bonded in a 4-coordinate geometry to six equivalent Tm and four Au atoms.
DOI: 10.17188/1720122
title: Materials Data on LiVCO3F2 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: 10.17188/1720123
title: Materials Data on Ba2YTlCo2O7 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: 10.17188/1720124
title: Materials Data on Rb2NaScBr6 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: 10.17188/1720125
title: Materials Data on CsBiSe2 by Materials Project

description: CsBiSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are three shorter (3.47 Å) and one longer (3.48 Å) Cs–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are three shorter (2.97 Å) and three longer (3.05 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Bi3+ atoms to form SeCs3Bi3 octahedra that share corners with six equivalent SeCsBi3 trigonal pyramids, edges with six equivalent SeCs3Bi3 octahedra, and edges with three equivalent SeCsBi3 trigonal pyramids. In the second Se2- site, Se2- is bonded to one Cs1+ and three equivalent Bi3+ atoms to form distorted SeCsBi3 trigonal pyramids that share corners with six equivalent SeCs3Bi3 octahedra, corners with six equivalent SeCsBi3 trigonal pyramids, and edges with three equivalent SeCs3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–47°.
DOI: 10.17188/1720126
title: Materials Data on TeH2NF5 by Materials Project

description: NH2TeF5 is Protactinium structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two NH2TeF5 clusters. N3- is bonded in a distorted water-like geometry to two H1+ and one Te6+ atom. Both N–H bond lengths are 1.03 Å. The N–Te bond length is 1.98 Å. There are two 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 N3- atom. Te6+ is bonded in an octahedral geometry to one N3- and five F1- atoms. There are a spread of Te–F bond distances ranging from 1.88–1.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1720127
title: Materials Data on H6C(NO)2 by Materials Project

description: CH6(NO)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight carbamic acid ammonium molecules. C4+ is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are six 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 N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom.
DOI: 10.17188/1720128
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1720129
title: Materials Data on Mn2FeN2 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: 10.17188/1720130
title: Materials Data on Bi2(Br3N)3 by Materials Project

description: (Bi)4(N2)3(Br)18 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six ammonia molecules, four bismuth molecules, and eighteen hydrobromic acid molecules.
DOI: 10.17188/1720131
title: Materials Data on La2Bi by Materials Project

description: La2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Bi atoms. All La–Bi bond lengths are 3.49 Å. In the second La site, La is bonded to five equivalent Bi atoms to form a mixture of distorted corner and edge-sharing LaBi5 square pyramids. There are one shorter (3.40 Å) and four longer (3.43 Å) La–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1720133
title: Materials Data on Mg4FeO5 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: 10.17188/1720134
title: Materials Data on Ho2TiGe2 by Materials Project

description: Ho2TiGe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ho2TiGe2 cluster. Ho is bonded in a distorted single-bond geometry to one Ge atom. The Ho–Ge bond length is 2.87 Å. Ti is bonded in a linear geometry to two equivalent Ge atoms. Both Ti–Ge bond lengths are 2.53 Å. Ge is bonded in a distorted linear geometry to one Ho and one Ti atom.
DOI: 10.17188/1720135
title: Materials Data on Ca3SnS5 by Materials Project

description: Ca3SnS5 crystallizes in the trigonal R3m 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 S2- atoms. There are a spread of Ca–S bond distances ranging from 2.71–3.36 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.79–3.26 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–2.98 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.36 Å) and three longer (2.39 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.41 Å) and one longer (2.49 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.32 Å) and three longer (2.40 Å) Sn–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.65 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to six Ca2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ca2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Sn4+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ca2+ atoms. In the sixth S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share corners with three equivalent SCa3Sn tetrahedra, corners with six equivalent SCa3Sn trigonal pyramids, and edges with three equivalent SCa4Sn trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn trigonal bipyramids that share corners with two equivalent SCa3Sn tetrahedra, corners with two equivalent SCa4Sn trigonal bipyramids, corners with two equivalent SCa3Sn trigonal pyramids, edges with two equivalent SCa4Sn trigonal bipyramids, and edges with three SCa3Sn trigonal pyramids. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with four equivalent SCa3Sn tetrahedra, corners with two equivalent SCa4Sn trigonal bipyramids, and corners with two SCa3Sn trigonal pyramids. In the ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa3Sn tetrahedra, corners with two equivalent SCa4Sn trigonal bipyramids, corners with six SCa3Sn trigonal pyramids, and edges with two equivalent SCa4Sn trigonal bipyramids.
DOI: 10.17188/1720137
title: Materials Data on AgIO3 by Materials Project

description: AgIO3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgIO3 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded to three equivalent Ag1+ and one I5+ atom to form a mixture of distorted edge and corner-sharing OAg3I tetrahedra. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1720138
title: Materials Data on AlCrGe by Materials Project

description: CrAlGe is Titanium Disilicide-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to six Al and four equivalent Ge atoms. There are two shorter (2.69 Å) and four longer (2.77 Å) Cr–Al bond lengths. All Cr–Ge bond lengths are 2.55 Å. In the second Cr site, Cr is bonded in a distorted q6 geometry to four Al and six Ge atoms. All Cr–Al bond lengths are 2.54 Å. There are two shorter (2.72 Å) and four longer (2.76 Å) Cr–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to five Cr, three Al, and two Ge atoms. There are two shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.57 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to five Cr, three Al, and two equivalent Ge atoms. There are two shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.57 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to five Cr, three equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. There are two shorter (2.73 Å) and one longer (2.78 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. Both Ge–Cr bond lengths are 2.55 Å. Both Ge–Al bond lengths are 2.57 Å. Both Ge–Ge bond lengths are 2.73 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Cr, two Al, and three Ge atoms. There are a spread of Ge–Cr bond distances ranging from 2.55–2.76 Å. The Ge–Al bond length is 2.57 Å. The Ge–Ge bond length is 2.78 Å.
DOI: 10.17188/1720140
title: Materials Data on Li2MgAg by Materials Project

description: Li2MgAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2MgAg ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Mg and one Ag atom. The Li–Mg bond length is 3.04 Å. The Li–Ag bond length is 2.57 Å. Mg is bonded in a linear geometry to two equivalent Li atoms. Ag is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1720141
title: Materials Data on MgMo2O7 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: 10.17188/1720142
title: Materials Data on BaMgAl3P2(HO7)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: 10.17188/1720356
title: Materials Data on Ga3Te3Cl by Materials Project

description: Ga3Te3Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Ga3Te3Cl ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Ga–Te bond lengths. In the second Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Ga–Te bond lengths. In the third Ga+2.33+ site, Ga+2.33+ is bonded to three Te2- and one Cl1- atom to form distorted corner-sharing GaTe3Cl tetrahedra. There are one shorter (2.67 Å) and two longer (2.69 Å) Ga–Te bond lengths. The Ga–Cl bond length is 2.21 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ga+2.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ga+2.33+ atoms. Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom.
DOI: 10.17188/1720358
title: Materials Data on Li3V3(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1720359
title: Materials Data on TbFe6Co5W by Materials Project

description: TbWFe6Co5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to one W, twelve Fe, and seven Co atoms. The Tb–W bond length is 3.15 Å. There are a spread of Tb–Fe bond distances ranging from 2.99–3.19 Å. There are a spread of Tb–Co bond distances ranging from 2.90–2.93 Å. W is bonded in a 1-coordinate geometry to one Tb, six Fe, and seven Co atoms. There are four shorter (2.58 Å) and two longer (2.60 Å) W–Fe bond lengths. There are a spread of W–Co bond distances ranging from 2.34–2.84 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, one W, four Fe, and five Co atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Fe4Co5W cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.30–2.37 Å. There are a spread of Fe–Co bond distances ranging from 2.39–2.59 Å. In the second Fe site, Fe is bonded to two equivalent Tb, two equivalent W, four equivalent Fe, and four Co atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Fe4Co4W2 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.61 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Co atoms to form a mixture of face, edge, and corner-sharing FeTb2Fe4Co6 cuboctahedra. There are a spread of Fe–Co bond distances ranging from 2.53–2.62 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Tb, two equivalent W, six Fe, and five Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.87 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one Tb, one W, six Fe, and six Co atoms. Both Co–Co bond lengths are 2.67 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Tb, one W, six Fe, and three Co atoms.
DOI: 10.17188/1720360
title: Materials Data on MnOF 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: 10.17188/1720361
title: Materials Data on HgH36C14S8(O2F)6 by Materials Project

description: Hg(SO)6(CH3)12(CF3)2(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two fluoroform molecules, twelve methane molecules, two sulfur trioxide molecules, and one Hg(SO)6 cluster. In the Hg(SO)6 cluster, Hg2+ is bonded in an octahedral geometry to six O2- atoms. All Hg–O bond lengths are 2.43 Å. S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one S2- atom. The O–S bond length is 1.54 Å.