cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721926
title: Materials Data on NaLa(RuO3)2 by Materials Project

description: NaLa(RuO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Na–O bond lengths are 2.79 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All La–O bond lengths are 2.79 Å. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.97 Å. O2- is bonded to two equivalent Na1+, two equivalent La3+, and two equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa2La2Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1721928
title: Materials Data on Ga(BO)6 by Materials Project

description: Ga(B2O)2(BO2)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four dihydroxyboron molecules and one Ga(B2O)2 sheet oriented in the (0, 0, 1) direction. In the Ga(B2O)2 sheet, Ga is bonded in a linear geometry to four equivalent B and two equivalent O atoms. All Ga–B bond lengths are 2.37 Å. Both Ga–O bond lengths are 1.72 Å. B is bonded in a 2-coordinate geometry to one Ga and two equivalent B atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) B–B bond length. O is bonded in a single-bond geometry to one Ga atom.
DOI: 10.17188/1721929
title: Materials Data on Li4Ti3V3Cr2O16 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: 10.17188/1721930
title: Materials Data on Li5Fe2Cu5O12 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: 10.17188/1721931
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ce–Se bond lengths are 2.88 Å. Se2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1721932
title: Materials Data on KHf6CCl15 by Materials Project

description: KHf6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.36–3.52 Å. There are five inequivalent Hf sites. In the first Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Hf–C bond length is 2.22 Å. There are four shorter (2.50 Å) and one longer (2.66 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Hf–C bond length is 2.23 Å. There are a spread of Hf–Cl bond distances ranging from 2.50–2.74 Å. In the third Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Hf–C bond length is 2.27 Å. There are a spread of Hf–Cl bond distances ranging from 2.51–2.66 Å. In the fourth Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Hf–C bond length is 2.22 Å. There are four shorter (2.53 Å) and one longer (2.64 Å) Hf–Cl bond lengths. In the fifth Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Hf–C bond length is 2.27 Å. There are a spread of Hf–Cl bond distances ranging from 2.51–2.66 Å. There are two inequivalent C sites. In the first C site, C is bonded in an octahedral geometry to six Hf atoms. In the second C site, C is bonded in an octahedral geometry to six Hf atoms. There are eleven inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Hf atoms. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two Hf atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the sixth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the seventh Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the eighth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the ninth Cl site, Cl is bonded in a bent 120 degrees geometry to two Hf atoms. In the tenth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the eleventh Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms.
DOI: 10.17188/1721933
title: Materials Data on Pr3VGeO9 by Materials Project

description: Pr3VGeO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.68 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.85 Å. In the third Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, an edgeedge with one PrO7 pentagonal bipyramid, and an edgeedge with one VO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.36–2.65 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one PrO7 pentagonal bipyramid and an edgeedge with one PrO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one V5+ atom. In the third O2- site, O2- is bonded to four Pr3+ atoms to form edge-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one V5+ atom.
DOI: 10.17188/1721934
title: Materials Data on Li3Fe4CuO8 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: 10.17188/1721935
title: Materials Data on Ta7Co6 by Materials Project

description: Co6Ta7 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Ta and six equivalent Co atoms. All Ta–Ta bond lengths are 2.88 Å. All Ta–Co bond lengths are 2.50 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Co atoms. There are three shorter (2.71 Å) and three longer (2.76 Å) Ta–Co bond lengths. In the third Ta site, Ta is bonded in a 10-coordinate geometry to seven Ta and nine equivalent Co atoms. There are one shorter (2.75 Å) and three longer (2.93 Å) Ta–Ta bond lengths. There are three shorter (2.74 Å) and six longer (3.01 Å) Ta–Co bond lengths. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to two Ta and six equivalent Co atoms. The Ta–Ta bond length is 2.57 Å. All Ta–Co bond lengths are 2.69 Å. Co is bonded to eight Ta and four equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing CoTa8Co4 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.53 Å) Co–Co bond lengths.
DOI: 10.17188/1721936
title: Materials Data on Hf2CuNi by Materials Project

description: Hf2NiCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2NiCu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Ni and one Cu atom. The Hf–Ni bond length is 2.20 Å. The Hf–Cu bond length is 2.59 Å. Ni is bonded in a linear geometry to two equivalent Hf atoms. Cu is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1721937
title: Materials Data on Pr(IO3)3 by Materials Project

description: Pr(O3I)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.12 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+, one O2-, and two I5+ atoms. The O–O bond length is 2.07 Å. There are one shorter (1.93 Å) and one longer (2.58 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.57 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to four equivalent O2- atoms.
DOI: 10.17188/1721938
title: Materials Data on Os2N4Cl10O by Materials Project

description: Os2N4OCl10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Os8+ is bonded to one O2- and five Cl1- atoms to form OsCl5O octahedra that share a cornercorner with one OsCl5O octahedra and faces with four equivalent NCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Os–O bond length is 1.86 Å. There are one shorter (2.26 Å) and four longer (2.31 Å) Os–Cl bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All N–Cl bond lengths are 3.20 Å. In the second N1- site, N1- is bonded to twelve Cl1- atoms to form distorted NCl12 cuboctahedra that share corners with four equivalent NCl12 cuboctahedra, faces with four equivalent NCl12 cuboctahedra, and faces with four equivalent OsCl5O octahedra. There are eight shorter (3.53 Å) and four longer (3.66 Å) N–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Os8+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ and four equivalent N1- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ and four N1- atoms.
DOI: 10.17188/1721939
title: Materials Data on H8S(NO2)2 by Materials Project

description: (NH4)2SO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four sulfuric acid molecules.
DOI: 10.17188/1721940
title: Materials Data on TiInCu2 by Materials Project

description: TiCu2In is alpha iridium vanadium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Ti–Cu bond lengths are 2.65 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Cu–In bond lengths are 2.82 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1721941
title: Materials Data on LiLu2Au by Materials Project

description: LiLu2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. All Li–Lu bond lengths are 3.05 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Lu–Au bond lengths are 3.05 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1721942
title: Materials Data on MnCrP2 by Materials Project

description: CrMnP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cr4+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent MnP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four equivalent MnP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cr–P bond distances ranging from 2.32–2.40 Å. Mn2+ is bonded to six P3- atoms to form distorted MnP6 pentagonal pyramids that share corners with eight equivalent CrP6 octahedra, corners with four equivalent MnP6 pentagonal pyramids, edges with four equivalent CrP6 octahedra, edges with two equivalent MnP6 pentagonal pyramids, and faces with two equivalent MnP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Mn–P bond distances ranging from 2.26–2.37 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr4+ and four equivalent Mn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Cr4+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1721943
title: Materials Data on Ca(BH4)2 by Materials Project

description: Ca(BH4)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.31 Å) and four longer (2.42 Å) Ca–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.
DOI: 10.17188/1721944
title: Materials Data on RbCeSe2O13 by Materials Project

description: RbCeSe2O13 crystallizes in the monoclinic P2_1/c 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 2.78–3.33 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.64 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.71 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Rb and one Ce atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Rb and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Se atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ce, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Ce atom. In the seventh O site, O is bonded in a single-bond geometry to one Rb and one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Ce, and one Se atom. In the tenth O site, O is bonded in a single-bond geometry to one Ce atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ce, and one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ce atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Rb and one Se atom.
DOI: 10.17188/1721945
title: Materials Data on TbNi4Au by Materials Project

description: TbNi4Au crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Tb–Ni bond lengths are 2.90 Å. All Tb–Au bond lengths are 3.03 Å. Ni is bonded to three equivalent Tb, six equivalent Ni, and three equivalent Au atoms to form a mixture of corner, edge, and face-sharing NiTb3Ni6Au3 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. All Ni–Au bond lengths are 2.90 Å. Au is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Ni atoms.
DOI: 10.17188/1721946
title: Materials Data on Al3FeSiBO9 by Materials Project

description: FeAl3BSiO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three equivalent SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.91–1.94 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form corner-sharing OAl3Fe trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.