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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(Hg11N3)2 by Materials Project

Mg(Hg11N3)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent N atoms. All Mg–N bond lengths are 2.13 Å. There are five inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.71 Å. The Hg–N bond length is 2.20 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.98 Å. The Hg–N bond length is 2.14 Å. In the third Hg site, Hg is bonded in a single-bond geometry to two Hg and one N atom. There are one shorter (3.10 Å) and one longer (3.27 Å) Hg–Hg bond lengths. The Hg–N bond length is 2.46 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to nine Hg atoms. In the fifth Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal bipyramidal geometry to five Hg atoms. In the second N site, N is bonded in a trigonal planar geometry to one Mg and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLiSb by Materials Project

BaLiSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Li–Sb bond lengths are 2.85 Å. Ba2+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ba–Sb bond lengths are 3.67 Å. Sb3- is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and six equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLiAs by Materials Project

LiBaAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.63 Å. Ba2+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing BaAs6 pentagonal pyramids. All Ba–As bond lengths are 3.50 Å. As3- is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and six equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLiP by Materials Project

LiBaP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.62 Å. Ba2+ is bonded to six equivalent P3- atoms to form a mixture of corner, edge, and face-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ba–P bond lengths are 3.41 Å. P3- is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and six equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLiSi by Materials Project

LiBaSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six equivalent Ba and three equivalent Si atoms. All Li–Ba bond lengths are 3.47 Å. All Li–Si bond lengths are 2.87 Å. Ba is bonded to six equivalent Li and six equivalent Si atoms to form a mixture of distorted edge and face-sharing BaLi6Si6 cuboctahedra. All Ba–Si bond lengths are 3.47 Å. Si is bonded in a distorted trigonal planar geometry to three equivalent Li and six equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C is rhombohedral graphite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYSiO5 by Materials Project

CaYSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.41 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Y atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Y, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSn3 by Materials Project

ZnSn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded in a square co-planar geometry to twelve Sn atoms. There are four shorter (3.13 Å) and eight longer (3.42 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Zn and eight Sn atoms to form a mixture of distorted face, edge, and corner-sharing SnZn4Sn8 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a square co-planar geometry to four equivalent Zn and eight equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuI2O by Materials Project

K2CuOI2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent I1- atoms. Both K–O bond lengths are 2.67 Å. Both K–I bond lengths are 3.33 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.67 Å. O2- is bonded in a square co-planar geometry to four equivalent K1+ atoms. I1- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PrO3 by Materials Project

Na2PrO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.40 Å) Na–O bond lengths. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.39 Å) and two longer (2.40 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Pr4+ atoms to form corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(HgN)2 by Materials Project

Cu(HgN)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Cu–N bond lengths. Hg2+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.23 Å) and one longer (2.24 Å) Hg–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to two equivalent Cu2+ and two equivalent Hg2+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to two equivalent Cu2+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgP2(PdO4)2 by Materials Project

HgP2(PdO4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.70 Å) Hg–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+, one Hg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, one Hg2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular weaving of chicken-wire covalent organic frameworks

Molecular weaving is the interlacing of covalently linked threads to make extended structures. Although weaving based on 3D networks has been reported, the 2D forms remain largely unexplored. Reticular chemistry uses mutually embracing tetrahedral metal complexes as crossing points, which, when linked, typically lead to 3D woven structures. Realizing 2D weaving patterns requires crossing points with an overall planar geometry. We show that polynuclear helicates composed of multiple metal-complex units, and therefore multiple turns, are well suited in this regard. By reticulating helicate units, we successfully obtained 2D weaving structures based on the familiar chicken-wire pattern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on BaLi(B3O5)3 by Materials Project

LiBaB9O15 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.94 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BO4 tetrahedra. There are six shorter (2.95 Å) and six longer (3.13 Å) Ba–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share edges with two equivalent BaO12 cuboctahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3NO4 by Materials Project

NH3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid, monohydrate molecules. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTeO3 by Materials Project

CuTeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.06 Å) Cu–O bond lengths. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiY2Ti2S2O5 by Materials Project

LiY2Ti2S2O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.08 Å) Li–O bond lengths. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are four shorter (2.90 Å) and one longer (2.91 Å) Y–S bond lengths. There are two shorter (2.42 Å) and two longer (2.51 Å) Y–O bond lengths. Ti+3.50+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.67 Å. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.50+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.50+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfBeSi by Materials Project

BeHfSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Be is bonded in a distorted trigonal planar geometry to six equivalent Hf and three equivalent Si atoms. All Be–Hf bond lengths are 2.79 Å. All Be–Si bond lengths are 2.14 Å. Hf is bonded to six equivalent Be and six equivalent Si atoms to form a mixture of edge and face-sharing HfBe6Si6 cuboctahedra. All Hf–Si bond lengths are 2.79 Å. Si is bonded in a distorted trigonal planar geometry to three equivalent Be and six equivalent Hf atoms.

36 MATERIALS SCIENCE↗