cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667085
title: Materials Data on Sr2ZrVO6 by Materials Project

description: Sr2ZrVO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent VO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.10 Å) Zr–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.97 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one V4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one V4+ atom.
DOI: 10.17188/1667086
title: Materials Data on MgVRh2 by Materials Project

description: MgVRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgVRh2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Rh atoms. Both Mg–Rh bond lengths are 2.76 Å. V is bonded in a linear geometry to two equivalent Rh atoms. Both V–Rh bond lengths are 2.03 Å. Rh is bonded in a linear geometry to one Mg and one V atom.
DOI: 10.17188/1667087
title: Materials Data on Li3MnV3O8 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: 10.17188/1667088
title: Materials Data on LiFeO2 by Materials Project

description: LiFeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.14 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.14 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with six equivalent OLi4Fe2 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1667089
title: Materials Data on K2BaAs5 by Materials Project

description: K2BaAs5 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.52–3.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight As+0.80- atoms. There are a spread of K–As bond distances ranging from 3.36–3.61 Å. Ba2+ is bonded in a 9-coordinate geometry to nine As+0.80- atoms. There are a spread of Ba–As bond distances ranging from 3.36–3.61 Å. There are three inequivalent As+0.80- sites. In the first As+0.80- site, As+0.80- is bonded in a 8-coordinate geometry to four K1+, two equivalent Ba2+, and two As+0.80- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) As–As bond lengths. In the second As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, one Ba2+, and two equivalent As+0.80- atoms. Both As–As bond lengths are 2.47 Å. In the third As+0.80- site, As+0.80- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ba2+, and two As+0.80- atoms.
DOI: 10.17188/1667090
title: Materials Data on Li2Mn5O10 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: 10.17188/1667091
title: Materials Data on TbGaAu2 by Materials Project

description: TbAu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Tb–Au bond lengths are 2.97 Å. Au is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Ga atoms. All Au–Ga bond lengths are 2.97 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1667092
title: Materials Data on UAgP2H2CO8 by Materials Project

description: UAgCP2H2O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.00 Å. C3- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. Both C–P bond lengths are 1.82 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C3- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to one C3- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ag1+ and one P5+ atom.
DOI: 10.17188/1667093
title: Materials Data on Gd2ZrS5 by Materials Project

description: Gd2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–3.01 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.53–2.71 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form distorted SGd2Zr2 trigonal pyramids that share corners with four equivalent SGd4Zr square pyramids, corners with four SGd4Zr trigonal bipyramids, corners with six equivalent SGd2Zr2 trigonal pyramids, an edgeedge with one SGd4Zr square pyramid, edges with four SGd4Zr trigonal bipyramids, and an edgeedge with one SGd2Zr2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SGd4Zr trigonal bipyramids that share corners with five equivalent SGd4Zr square pyramids, corners with five SGd4Zr trigonal bipyramids, corners with four equivalent SGd2Zr2 trigonal pyramids, edges with two equivalent SGd4Zr square pyramids, edges with four equivalent SGd4Zr trigonal bipyramids, and edges with four equivalent SGd2Zr2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form SGd4Zr square pyramids that share corners with nine SGd4Zr trigonal bipyramids, corners with eight equivalent SGd2Zr2 trigonal pyramids, edges with two equivalent SGd4Zr square pyramids, edges with three SGd4Zr trigonal bipyramids, edges with two equivalent SGd2Zr2 trigonal pyramids, and a faceface with one SGd4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SGd4Zr trigonal bipyramids that share corners with four equivalent SGd4Zr square pyramids, corners with five SGd4Zr trigonal bipyramids, corners with four equivalent SGd2Zr2 trigonal pyramids, an edgeedge with one SGd4Zr square pyramid, edges with four equivalent SGd4Zr trigonal bipyramids, edges with four equivalent SGd2Zr2 trigonal pyramids, and a faceface with one SGd4Zr square pyramid.
DOI: 10.17188/1667094
title: Materials Data on Y2Fe14C by Materials Project

description: Y2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 2.99–3.35 Å. The Y–C bond length is 2.86 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.96–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Y, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.99 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.76 Å. In the third Fe site, Fe is bonded to four Y and eight Fe atoms to form distorted FeY4Fe8 cuboctahedra that share corners with twenty FeY4Fe8 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the fourth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with fourteen FeY4Fe8 cuboctahedra, edges with three FeY2Fe10 cuboctahedra, and faces with twelve FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.51 Å. In the fifth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY4Fe8 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY4Fe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Y, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to one Y and six Fe atoms.
DOI: 10.17188/1667095
title: Materials Data on HoZrCo4 by Materials Project

description: HoZrCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Co atoms. All Ho–Zr bond lengths are 3.01 Å. All Ho–Co bond lengths are 2.89 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Co atoms. All Zr–Co bond lengths are 2.89 Å. Co is bonded to three equivalent Ho, three equivalent Zr, and six equivalent Co atoms to form a mixture of face, edge, and corner-sharing CoHo3Zr3Co6 cuboctahedra. All Co–Co bond lengths are 2.46 Å.
DOI: 10.17188/1667097
title: Materials Data on TmSbRh2 by Materials Project

description: TmRh2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sb atoms. All Tm–Rh bond lengths are 2.87 Å. All Tm–Sb bond lengths are 3.31 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.87 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Tm and eight equivalent Rh atoms.
DOI: 10.17188/1667098
title: Materials Data on Li2Ti2Mn3O10 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: 10.17188/1667099
title: Materials Data on U3Cl by Materials Project

description: U3Cl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded in a square co-planar geometry to four equivalent Cl atoms. All U–Cl bond lengths are 3.00 Å. Cl is bonded to twelve equivalent U atoms to form a mixture of corner and face-sharing ClU12 cuboctahedra.
DOI: 10.17188/1667100
title: Materials Data on NaCe(SeO5)2 by Materials Project

description: NaCe(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.78 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 1.63–1.70 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 1.67–1.69 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ce, and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, 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 single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ce, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ce, and one Se atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Na, one Ce, and one O atom.
DOI: 10.17188/1667101
title: Materials Data on W2N3 by Materials Project

description: W2N3 is Corundum-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–45°. There are a spread of W–N bond distances ranging from 2.10–2.13 Å. In the second W+4.50+ site, W+4.50+ is bonded to six N3- atoms to form a mixture of distorted edge, face, and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–N bond distances ranging from 2.07–2.10 Å. In the third W+4.50+ site, W+4.50+ is bonded to six N3- atoms to form a mixture of edge, face, and corner-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 1.99–2.13 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms.
DOI: 10.17188/1667102
title: Materials Data on Mn3Cr(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: 10.17188/1667103
title: Materials Data on Na4Cu3S8N5O12 by Materials Project

description: (SO3Na)8(CuN4)2(CuS2)4N2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of two ammonia molecules; two nsc1302 molecules; two CuS2 ribbons oriented in the (0, 0, 1) direction; and one SO3Na framework. In each CuS2 ribbon, Cu1+ is bonded to four equivalent S1- atoms to form edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms. In the SO3Na framework, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. S1- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S1- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S1- atom.
DOI: 10.17188/1667104
title: Materials Data on Al3(O2F)2 by Materials Project

description: Al3(O2F)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O and two equivalent F atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 33°. There is three shorter (1.89 Å) and one longer (1.94 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is three shorter (1.77 Å) and one longer (1.79 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Al atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the third O site, O is bonded in a trigonal planar geometry to three Al atoms. F is bonded in a bent 150 degrees geometry to two equivalent Al atoms.
DOI: 10.17188/1667108
title: Materials Data on LaCeAl2O6 by Materials Project

description: CeLaAl2O6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.55–2.84 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.84 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, faces with four equivalent CeO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–9°. All Al–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and two equivalent Al3+ atoms.
DOI: 10.17188/1667109
title: Materials Data on Li3Co3NiO8 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: 10.17188/1667110
title: Materials Data on HfTc2Mo by Materials Project

description: HfMoTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfMoTc2 ribbons oriented in the (1, 0, 0) direction. Hf4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Hf–Tc bond lengths are 2.34 Å. Mo2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Mo–Tc bond lengths are 2.21 Å. Tc3- is bonded in a linear geometry to one Hf4+ and one Mo2+ atom.