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At least 703 records · Page 39
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DOE OSTI2020

Materials Data on U2Mo2C3 by Materials Project

U2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U4+ is bonded in a pentagonal planar geometry to five C4- atoms. There are three shorter (2.43 Å) and two longer (2.46 Å) U–C bond lengths. Mo2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing MoC4 trigonal pyramids. There are a spread of Mo–C bond distances ranging from 2.11–2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U4+ and two equivalent Mo2+ atoms to form CU4Mo2 octahedra that share corners with twelve equivalent CU3Mo3 octahedra, edges with two equivalent CU4Mo2 octahedra, and faces with two equivalent CU3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. In the second C4- site, C4- is bonded to three equivalent U4+ and three equivalent Mo2+ atoms to form CU3Mo3 octahedra that share corners with six equivalent CU4Mo2 octahedra, edges with six equivalent CU3Mo3 octahedra, and a faceface with one CU4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 40–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6PS5I by Materials Project

Li6PS5I crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.35 Å) and two longer (2.44 Å) Li–S bond lengths. Both Li–I bond lengths are 3.67 Å. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form SLi6 octahedra that share corners with twelve equivalent SLi3P tetrahedra and faces with four equivalent ILi12 cuboctahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra, corners with six equivalent SLi3P tetrahedra, and edges with three equivalent ILi12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. I1- is bonded to twelve equivalent Li1+ atoms to form distorted ILi12 cuboctahedra that share corners with twelve equivalent ILi12 cuboctahedra, edges with twelve equivalent SLi3P tetrahedra, and faces with four equivalent SLi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiGe3 by Materials Project

LiSr2Ge3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Ge atoms. There are four shorter (3.43 Å) and two longer (3.46 Å) Li–Sr bond lengths. All Li–Ge bond lengths are 2.53 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing SrLi2Ge10 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.37–3.46 Å. In the second Sr site, Sr is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing SrLi4Ge8 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.43 Å) Sr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2C by Materials Project

V2C is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. V2+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There are a spread of V–C bond distances ranging from 2.01–2.04 Å. C4- is bonded to six equivalent V2+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6PClO5 by Materials Project

Li6PO5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- and two equivalent Cl1- atoms. There is one shorter (1.94 Å) and two longer (1.97 Å) Li–O bond length. Both Li–Cl bond lengths are 2.95 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three equivalent OLi6 octahedra, corners with six equivalent OLi3P tetrahedra, and edges with three equivalent ClLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with twelve equivalent OLi3P tetrahedra and faces with four equivalent ClLi12 cuboctahedra. Cl1- is bonded to twelve equivalent Li1+ atoms to form ClLi12 cuboctahedra that share corners with twelve equivalent ClLi12 cuboctahedra, edges with twelve equivalent OLi3P tetrahedra, and faces with four equivalent OLi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6PBrO5 by Materials Project

Li6PO5Br crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- and two equivalent Br1- atoms. There is one shorter (1.95 Å) and two longer (2.00 Å) Li–O bond length. Both Li–Br bond lengths are 2.97 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three equivalent OLi6 octahedra, corners with six equivalent OLi3P tetrahedra, and edges with three equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with twelve equivalent OLi3P tetrahedra and faces with four equivalent BrLi12 cuboctahedra. Br1- is bonded to twelve equivalent Li1+ atoms to form BrLi12 cuboctahedra that share corners with twelve equivalent BrLi12 cuboctahedra, edges with twelve equivalent OLi3P tetrahedra, and faces with four equivalent OLi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(SbO3)2 by Materials Project

Tl(SbO3)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tl is bonded in a hexagonal planar geometry to six O atoms. There are four shorter (2.56 Å) and two longer (2.61 Å) Tl–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are two shorter (1.97 Å) and four longer (2.03 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Tl and two equivalent Sb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Tl and two Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiGe3 by Materials Project

LiSr2Ge3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Ge atoms. There are a spread of Li–Sr bond distances ranging from 3.41–3.45 Å. There are one shorter (2.52 Å) and two longer (2.54 Å) Li–Ge bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing SrLi2Ge10 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.34–3.49 Å. In the second Sr site, Sr is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing SrLi4Ge8 cuboctahedra. There are a spread of Sr–Ge bond distances ranging from 3.37–3.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LiSi3 by Materials Project

LiSr2Si3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Sr and three Si atoms. There are four shorter (3.36 Å) and two longer (3.37 Å) Li–Sr bond lengths. There are one shorter (2.54 Å) and two longer (2.56 Å) Li–Si bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Li and eight Si atoms to form a mixture of distorted face and edge-sharing SrLi4Si8 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.35–3.42 Å. In the second Sr site, Sr is bonded to two equivalent Li and ten Si atoms to form a mixture of distorted face and edge-sharing SrLi2Si10 cuboctahedra. There are a spread of Sr–Si bond distances ranging from 3.25–3.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Li and six Sr atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li and six Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTa2O6 by Materials Project

KTa2O6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded in a hexagonal planar geometry to six O atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) K–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the third O site, O is bonded in a 2-coordinate geometry to one K and two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbWO6 by Materials Project

NaWSbO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (2.61 Å) Na–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. All W–O bond lengths are 1.94 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Sb5+ atoms to form distorted corner-sharing ONa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAgO3 by Materials Project

AgAlO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Ag–O bond lengths. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.81 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ag3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1988

The Sudbury Structure (Ontario, Canada) and Vredefort Structure (South Africa): A comparison

Both the Sudbury Structure (SS) and the Witwatersrand Basin surrounding the Vredefort Structure (VS) host some of the most important base and precious metal deposits on earth. In both structures Precambrian igneous, sedimentary and volcanic rocks were affected by the structure forming process, either meteorite impact or endogenic explosion, or as some VS workers propose, by high strain tectonics. Besides these general features there are some geological and geophysical characteristics that are strikingly similar in both structures. There are, however, some obvious differences. Directly related to the structure forming processes are breccias in the footwall rocks of both structures. Pseudotachylite breccias occurring in both structures display great similarities. Chemical and physical characteristics of the pseudotachylites are similar in both structures. Both structures are characterized by overturned collar rocks, not evident everywhere around the SS. The VS is rimmed by an up or overturned collar of sediments and volcanics of the Witwatersrand, Ventersdorp and Transvaal Supergroups. Drilling information proved that the strata of the Witwatersrand Supergroup in the south of the VS are lying horizontally. Shockmetamorphic features such as planar microdeformations in rock forming minerals and shatter cones are present in both structures in the footwall rocks and in the SS also in the breccias of the OF. Both structures have large geophysical anomalies associated with them. In both structures the anomalies were interpreted as being caused by mafic-ultramafic complexes underlying the structures.

Dressler, B. O.↗
DOE OSTI2020

Materials Data on Ag2Hg7(As2I3)2 by Materials Project

Ag2Hg7(As2I3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ag1+ is bonded in a trigonal planar geometry to three equivalent I1- atoms. All Ag–I bond lengths are 2.75 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As+2.50- atoms. Both Hg–As bond lengths are 2.58 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.29–3.82 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.46 Å. In the second As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. I1- is bonded in a 1-coordinate geometry to one Ag1+ and four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LiSi3 by Materials Project

Ba2LiSi3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Ba and three Si atoms. There are a spread of Li–Ba bond distances ranging from 3.51–3.53 Å. There are one shorter (2.66 Å) and two longer (2.67 Å) Li–Si bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Li and eight Si atoms to form a mixture of distorted edge and face-sharing BaLi4Si8 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.51–3.61 Å. In the second Ba site, Ba is bonded to two equivalent Li and ten Si atoms to form a mixture of distorted edge and face-sharing BaLi2Si10 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.38–3.62 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Li and six Ba atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li and six Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LiGe3 by Materials Project

LiBa2Ge3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Ba and three Ge atoms. There are four shorter (3.58 Å) and two longer (3.60 Å) Li–Ba bond lengths. There are one shorter (2.62 Å) and two longer (2.65 Å) Li–Ge bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing BaLi4Ge8 cuboctahedra. There are a spread of Ba–Ge bond distances ranging from 3.53–3.63 Å. In the second Ba site, Ba is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing BaLi2Ge10 cuboctahedra. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Ba atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiBPbO4 by Materials Project

PbBiBO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.77 Å. Bi3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaWO6 by Materials Project

LiTaWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.61 Å) and four longer (2.66 Å) Li–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. All Ta–O bond lengths are 1.99 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ta5+, and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗