cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1706067
title: Materials Data on K3Yb(SO4)3 by Materials Project

description: K3Yb(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.36 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with five SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Yb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Yb3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Yb3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Yb3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Yb3+, and one S6+ atom.
DOI: 10.17188/1706068
title: Materials Data on LiFeSiO4 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: 10.17188/1706069
title: Materials Data on Mn2Sb2PtAu by Materials Project

description: Mn2PtAuSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted single-bond geometry to one Pt2- and six Sb+2.50- atoms. The Mn–Pt bond length is 2.68 Å. There are three shorter (3.18 Å) and three longer (3.26 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt2- and six Sb+2.50- atoms. All Mn–Pt bond lengths are 2.74 Å. There are three shorter (3.11 Å) and three longer (3.16 Å) Mn–Sb bond lengths. Pt2- is bonded in a body-centered cubic geometry to four Mn2+ and four Sb+2.50- atoms. There are one shorter (2.69 Å) and three longer (2.72 Å) Pt–Sb bond lengths. Au3+ is bonded to four Sb+2.50- atoms to form distorted corner-sharing AuSb4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.80 Å) Au–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to six Mn2+, three equivalent Pt2-, and one Au3+ atom. In the second Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to six Mn2+, one Pt2-, and three equivalent Au3+ atoms.
DOI: 10.17188/1706071
title: Materials Data on La5Mg by Materials Project

description: MgLa5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.40–3.90 Å. There are five inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Mg and five La atoms. There are a spread of La–La bond distances ranging from 3.49–3.77 Å. In the second La site, La is bonded in a 12-coordinate geometry to three equivalent Mg and three La atoms. There are one shorter (3.67 Å) and two longer (3.68 Å) La–La bond lengths. In the third La site, La is bonded in a 11-coordinate geometry to two equivalent Mg and five La atoms. There are a spread of La–La bond distances ranging from 3.59–3.79 Å. In the fourth La site, La is bonded to one Mg and eleven La atoms to form LaLa11Mg cuboctahedra that share corners with six equivalent LaLa11Mg cuboctahedra, edges with six equivalent LaLa10Mg2 cuboctahedra, and faces with five LaLa11Mg cuboctahedra. There are two shorter (3.64 Å) and two longer (3.80 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with six equivalent LaLa10Mg2 cuboctahedra, edges with six equivalent LaLa11Mg cuboctahedra, and faces with five LaLa11Mg cuboctahedra. Both La–La bond lengths are 3.80 Å.
DOI: 10.17188/1706072
title: Materials Data on Mg11AlFeSi11O36 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: 10.17188/1706073
title: Materials Data on Cu2SiHgS4 by Materials Project

description: Cu2HgSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.34 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.59–2.61 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form distorted corner-sharing SCu2SiHg tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra.
DOI: 10.17188/1706074
title: Materials Data on Y2Co17 by Materials Project

description: Y2Co17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.98–3.23 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and ten Co atoms to form a mixture of edge, corner, and face-sharing CoY2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.55 Å. In the second Co site, Co is bonded to two equivalent Y and ten Co atoms to form a mixture of distorted edge, corner, and face-sharing CoY2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.67 Å. In the third Co site, Co is bonded to three equivalent Y and nine Co atoms to form a mixture of edge, corner, and face-sharing CoY3Co9 cuboctahedra. There are two shorter (2.45 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. The Co–Co bond length is 2.34 Å.
DOI: 10.17188/1706737
title: Materials Data on Ga3Au by Materials Project

description: AuGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Ga atoms to form a mixture of corner and face-sharing AuGa12 cuboctahedra. There are six shorter (2.81 Å) and six longer (3.15 Å) Au–Ga bond lengths. Ga is bonded in a 2-coordinate geometry to four equivalent Au atoms.
DOI: 10.17188/1706738
title: Materials Data on LiFeF4 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: 10.17188/1706739
title: Materials Data on Ba4Cu3BrO6 by Materials Project

description: Ba4Cu3O6Br crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and two equivalent Br1- atoms to form a mixture of corner and face-sharing BaBr2O6 hexagonal bipyramids. All Ba–O bond lengths are 2.83 Å. Both Ba–Br bond lengths are 3.46 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Br1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.
DOI: 10.17188/1706740
title: Materials Data on CsLu(MoO4)2 by Materials Project

description: CsLu(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.13 Å) and four longer (3.40 Å) Cs–O bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.43 Å) Lu–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1706742
title: Materials Data on YUAs2 by Materials Project

description: UYAs2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six As3- atoms to form UAs6 octahedra that share corners with six equivalent UAs6 octahedra, edges with four equivalent UAs6 octahedra, and edges with eight equivalent YAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (2.91 Å) U–As bond lengths. Y3+ is bonded to six As3- atoms to form YAs6 octahedra that share corners with six equivalent YAs6 octahedra, edges with four equivalent YAs6 octahedra, and edges with eight equivalent UAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (2.91 Å) Y–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent U3+ and four equivalent Y3+ atoms to form a mixture of edge and corner-sharing AsY4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to four equivalent U3+ and two equivalent Y3+ atoms to form AsY2U4 octahedra that share corners with six equivalent AsY2U4 octahedra and edges with twelve AsY4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1706744
title: Materials Data on Mg3(Fe11O18)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: 10.17188/1706745
title: Materials Data on Li3Sn3Pt2 by Materials Project

description: Li3Pt2Sn3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four Li, four Pt, and six equivalent Sn atoms. There are one shorter (2.77 Å) and three longer (2.93 Å) Li–Li bond lengths. There are one shorter (2.91 Å) and three longer (3.02 Å) Li–Pt bond lengths. All Li–Sn bond lengths are 3.11 Å. In the second Li site, Li is bonded in a 7-coordinate geometry to two equivalent Li, one Pt, and six equivalent Sn atoms. The Li–Pt bond length is 2.84 Å. There are a spread of Li–Sn bond distances ranging from 2.73–3.02 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to two equivalent Li and six equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Li and six equivalent Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.77–2.83 Å. In the second Pt site, Pt is bonded in a distorted body-centered cubic geometry to two equivalent Li and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six Li and four Pt atoms.
DOI: 10.17188/1706746
title: Materials Data on LiMn2O3F 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: 10.17188/1706747
title: Materials Data on ErZnO3 by Materials Project

description: ErZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent O atoms to form ErO12 cuboctahedra that share corners with twelve equivalent ErO12 cuboctahedra, faces with six equivalent ErO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Er–O bond lengths are 2.71 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.91 Å. O is bonded in a distorted linear geometry to four equivalent Er and two equivalent Zn atoms.
DOI: 10.17188/1706749
title: Materials Data on Pr2RuO5 by Materials Project

description: Pr2RuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with three equivalent RuO5 trigonal bipyramids, edges with two equivalent PrO7 hexagonal pyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.36–2.53 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.55 Å. Ru4+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with three equivalent PrO7 hexagonal pyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent PrO7 hexagonal pyramids. There are a spread of Ru–O bond distances ranging from 1.91–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with twelve OPr4 tetrahedra, corners with two equivalent OPr2Ru2 trigonal pyramids, edges with three OPr3Ru tetrahedra, and an edgeedge with one OPr2Ru2 trigonal pyramid. In the second O2- site, O2- is bonded to three Pr3+ and one Ru4+ atom to form distorted OPr3Ru tetrahedra that share corners with eight OPr4 tetrahedra, a cornercorner with one OPr2Ru2 trigonal pyramid, edges with three OPr4 tetrahedra, and edges with two equivalent OPr2Ru2 trigonal pyramids. In the third O2- site, O2- is bonded to three Pr3+ and one Ru4+ atom to form OPr3Ru tetrahedra that share corners with eight OPr4 tetrahedra, a cornercorner with one OPr2Ru2 trigonal pyramid, edges with two equivalent OPr3Ru tetrahedra, and edges with two equivalent OPr2Ru2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded to two Pr3+ and two equivalent Ru4+ atoms to form distorted OPr2Ru2 trigonal pyramids that share corners with four OPr4 tetrahedra, corners with two equivalent OPr2Ru2 trigonal pyramids, and edges with five OPr3Ru tetrahedra.
DOI: 10.17188/1706750
title: Materials Data on Si2SN2 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: 10.17188/1706751
title: Materials Data on UC2O9 by Materials Project

description: UO2CO3CO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four oxygen molecules, and two UO2CO3 clusters. In each UO2CO3 cluster, U is bonded in a 3-coordinate geometry to five O atoms. There are a spread of U–O bond distances ranging from 1.82–2.46 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. 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 single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one U and one C atom.
DOI: 10.17188/1706752
title: Materials Data on Ca(HgO2)3 by Materials Project

description: Ca(HgO2)2HgO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two mercury molecules; four water molecules; and one Ca(HgO2)2 sheet oriented in the (0, 0, 1) direction. In the Ca(HgO2)2 sheet, Ca is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Ca–O bond lengths are 2.21 Å. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 1.94 Å. O is bonded in a linear geometry to one Ca and one Hg atom.
DOI: 10.17188/1706754
title: Materials Data on Cu3Bi2S4Cl by Materials Project

description: Cu3Bi2S4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent BiS3Cl2 square pyramids, corners with two equivalent CuS4 tetrahedra, and corners with two equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.31–2.40 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent BiS3Cl2 square pyramids, corners with two equivalent CuS4 tetrahedra, and corners with two equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.23–2.79 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.16–3.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three S2- and two equivalent Cl1- atoms to form BiS3Cl2 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent BiS3Cl2 square pyramids. There are one shorter (2.61 Å) and two longer (2.71 Å) Bi–S bond lengths. There are one shorter (3.03 Å) and one longer (3.04 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.18 Å. There are one shorter (3.05 Å) and one longer (3.49 Å) Bi–Cl bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, three equivalent Bi3+, and one Cl1- atom. The S–Cl bond length is 3.52 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to three Cu1+ and one Bi3+ atom to form distorted corner-sharing SCu3Bi tetrahedra. In the fourth S2- site, S2- is bonded to two Cu1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCu2Bi2 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to four Bi3+ and one S2- atom.
DOI: 10.17188/1706755
title: Materials Data on Li4Mn3P3O12F 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