cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652895
title: Materials Data on YU3 by Materials Project

description: U3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight U and four equivalent Y atoms to form UY4U8 cuboctahedra that share corners with twelve equivalent UY4U8 cuboctahedra, edges with eight equivalent YU12 cuboctahedra, edges with sixteen UY4U8 cuboctahedra, faces with four equivalent YU12 cuboctahedra, and faces with fourteen UY4U8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.25 Å) U–U bond lengths. All U–Y bond lengths are 3.25 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Y atoms to form distorted UY4U8 cuboctahedra that share corners with four equivalent UY4U8 cuboctahedra, corners with eight equivalent YU12 cuboctahedra, edges with twenty-four UY4U8 cuboctahedra, faces with six equivalent YU12 cuboctahedra, and faces with twelve UY4U8 cuboctahedra. All U–Y bond lengths are 3.11 Å. Y is bonded to twelve U atoms to form YU12 cuboctahedra that share corners with four equivalent YU12 cuboctahedra, corners with eight equivalent UY4U8 cuboctahedra, edges with eight equivalent YU12 cuboctahedra, edges with sixteen equivalent UY4U8 cuboctahedra, faces with four equivalent YU12 cuboctahedra, and faces with fourteen UY4U8 cuboctahedra.
DOI: 10.17188/1652896
title: Materials Data on Fe7(SiO6)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: 10.17188/1652897
title: Materials Data on Tb(ZnP)3 by Materials Project

description: Tb(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent P3- atoms to form TbP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent TbP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Tb–P bond lengths are 2.86 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.31 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent TbP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent TbP6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are one shorter (2.42 Å) and three longer (2.48 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Tb3+ and three equivalent Zn2+ atoms to form PTb3Zn3 octahedra that share corners with three equivalent PTb3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PTb3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PTb3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.
DOI: 10.17188/1652898
title: Materials Data on ScHgAu2 by Materials Project

description: ScAu2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAu2Hg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Au atoms. Both Sc–Au bond lengths are 2.58 Å. Au is bonded in a linear geometry to one Sc and one Hg atom. The Au–Hg bond length is 2.93 Å. Hg is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1652900
title: Materials Data on Tb2Fe17N2 by Materials Project

description: Tb2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Tb–Fe bond distances ranging from 3.07–3.34 Å. Both Tb–N bond lengths are 2.47 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with eleven FeTb3Fe9 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, edges with four FeTb3Fe9 cuboctahedra, faces with eight FeTb3Fe9 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb3Fe9 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, edges with three FeTb2Fe10 cuboctahedra, edges with two equivalent NTb2Fe4 octahedra, and faces with nine FeTb3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. The Fe–N bond length is 1.88 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb3Fe9 cuboctahedra, edges with two equivalent FeTb3Fe9 cuboctahedra, faces with ten FeTb3Fe9 cuboctahedra, and faces with four equivalent NTb2Fe4 octahedra. Both Fe–Fe bond lengths are 2.66 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb3Fe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb3Fe9 cuboctahedra, and faces with two equivalent NTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Fe–Fe bond lengths are 2.63 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. N is bonded to two equivalent Tb and four Fe atoms to form NTb2Fe4 octahedra that share corners with ten FeTb3Fe9 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1652903
title: Materials Data on K2Cu(HCl2)2 by Materials Project

description: K2Cu(HCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) K–Cl bond lengths. Cu2+ is bonded in an octahedral geometry to two equivalent H and four Cl1- atoms. Both Cu–H bond lengths are 1.54 Å. There are two shorter (2.26 Å) and two longer (2.47 Å) Cu–Cl bond lengths. H is bonded in a single-bond geometry to one Cu2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one Cu2+ atom to form a mixture of edge and corner-sharing ClK4Cu square pyramids.
DOI: 10.17188/1652904
title: Materials Data on FeHO2 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: 10.17188/1652905
title: Materials Data on Li3Mn8O16 by Materials Project

description: Li3Mn8O16 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.62+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.
DOI: 10.17188/1652906
title: Materials Data on Rb2Co(SO7)2 by Materials Project

description: Rb2Co(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.34 Å. Co is bonded in an octahedral geometry to six O atoms. There is four shorter (1.78 Å) and two longer (1.79 Å) Co–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Rb and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Rb and one Co atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Co atom. In the seventh O site, O is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1652907
title: Materials Data on EuMg3 by Materials Project

description: Mg3Eu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Eu atoms. All Mg–Mg bond lengths are 3.25 Å. All Mg–Eu bond lengths are 3.76 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Eu atoms. All Mg–Eu bond lengths are 3.25 Å. Eu is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1652908
title: Materials Data on NaCrO2 by Materials Project

description: NaCrO2 crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one NaCrO2 ribbon oriented in the (0, 0, 1) direction. Na1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.13 Å. Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.72 Å. O2- is bonded in a linear geometry to one Na1+ and one Cr3+ atom.
DOI: 10.17188/1652912
title: Materials Data on Li2Mn2OF6 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: 10.17188/1652913
title: Materials Data on Gd2Ge(BO4)2 by Materials Project

description: Gd2Ge(BO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.55 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one B3+, and one Ge4+ atom.
DOI: 10.17188/1652914
title: Materials Data on B5NO12 by Materials Project

description: B5NO12 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two B5NO12 clusters. there are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the second 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 1.31–1.54 Å. In the third 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 1.32–1.45 Å. In the fourth 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 1.33–1.49 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a water-like geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to 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 bent 120 degrees geometry to one B and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1652915
title: Materials Data on FeNCl3 by Materials Project

description: (FeCl3)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two ammonia molecules and one FeCl3 ribbon oriented in the (0, 0, 1) direction. In the FeCl3 ribbon, Fe2+ is bonded to six equivalent Cl1- atoms to form face-sharing FeCl6 octahedra. All Fe–Cl bond lengths are 2.25 Å. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Fe2+ atoms.
DOI: 10.17188/1652918
title: Materials Data on ClF5 by Materials Project

description: ClF5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ClF5 clusters. Cl is bonded in a square pyramidal geometry to five F atoms. There are a spread of Cl–F bond distances ranging from 1.63–1.75 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Cl atom.
DOI: 10.17188/1652919
title: Materials Data on Mn4Ga3Cu2 by Materials Project

description: Mn4Cu2Ga3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to six Mn and five Ga atoms to form a mixture of distorted face and corner-sharing MnMn6Ga5 trigonal bipyramids. All Mn–Mn bond lengths are 2.75 Å. There are a spread of Mn–Ga bond distances ranging from 2.42–2.66 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Mn, six Cu, and six Ga atoms. There are one shorter (2.64 Å) and one longer (2.70 Å) Mn–Mn bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Cu bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded in a 9-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. The Mn–Mn bond length is 2.58 Å. All Mn–Cu bond lengths are 2.77 Å. There are three shorter (2.75 Å) and three longer (2.77 Å) Mn–Ga bond lengths. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.58–2.75 Å. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. In the fifth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.42–2.68 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.66 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six equivalent Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.67 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six equivalent Mn and five Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Mn and two Cu atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Mn and four Cu atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to eight Mn and three equivalent Cu atoms.
DOI: 10.17188/1652920
title: Materials Data on TeMo6 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: 10.17188/1652921
title: Materials Data on HfNbRu2 by Materials Project

description: HfNbRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Hf–Ru bond lengths are 2.78 Å. Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.78 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Nb atoms.
DOI: 10.17188/1652922
title: Materials Data on Rb2InAsI6 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: 10.17188/1652923
title: Materials Data on MoCl3O 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: 10.17188/1652924
title: Materials Data on KMg3 by Materials Project

description: KMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. There are eight shorter (3.38 Å) and six longer (3.91 Å) K–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Mg atoms. All Mg–Mg bond lengths are 3.38 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six equivalent K and eight equivalent Mg atoms.
DOI: 10.17188/1652925
title: Materials Data on Li(NO)6 by Materials Project

description: LiO2(N2)2(NO2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two lithium hydroxide monohydrate molecules, four nitrogen molecules, and four nitrous acid molecules.