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At least 1,315 records · Page 73
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DOE OSTI2020

Materials Data on Hg3Sb by Materials Project

(Hg)2HgSb is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hg sheets oriented in the (0, 0, 1) direction and two HgSb sheets oriented in the (0, 0, 1) direction. In each Hg sheet, Hg1+ is bonded in a square co-planar geometry to four equivalent Hg1+ atoms. All Hg–Hg bond lengths are 3.11 Å. In each HgSb sheet, Hg1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Hg–Sb bond lengths are 3.11 Å. Sb3- is bonded in a square co-planar geometry to four equivalent Hg1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGe3 by Materials Project

NdGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Ge atoms to form a mixture of face and corner-sharing NdGe12 cuboctahedra. All Nd–Ge bond lengths are 3.11 Å. Ge is bonded in a square co-planar geometry to four equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Te by Materials Project

(GeGeGe)Te is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ge sheets oriented in the (0, 0, 1) direction and two GeTe sheets oriented in the (0, 0, 1) direction. In each Ge sheet, Ge is bonded in a square co-planar geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In each GeTe sheet, Ge is bonded in a square co-planar geometry to four equivalent Te atoms. All Ge–Te bond lengths are 2.92 Å. Te is bonded in a square co-planar geometry to four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGe3 by Materials Project

PrGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Ge atoms to form a mixture of face and corner-sharing PrGe12 cuboctahedra. All Pr–Ge bond lengths are 3.13 Å. Ge is bonded in a square co-planar geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfH3 by Materials Project

HfH3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent H atoms to form a mixture of corner and face-sharing HfH12 cuboctahedra. All Hf–H bond lengths are 2.18 Å. H is bonded in a square co-planar geometry to four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSi3 by Materials Project

TmSi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Si atoms to form a mixture of corner and face-sharing TmSi12 cuboctahedra. All Tm–Si bond lengths are 2.90 Å. Si is bonded in a square co-planar geometry to four equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH3 by Materials Project

FeH3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to twelve equivalent H1- atoms to form a mixture of face and corner-sharing FeH12 cuboctahedra. All Fe–H bond lengths are 1.85 Å. H1- is bonded in a square co-planar geometry to four equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Te by Materials Project

(Sn)2SnTe is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sn sheets oriented in the (0, 0, 1) direction and two SnTe sheets oriented in the (0, 0, 1) direction. In each Sn sheet, Sn is bonded in a square co-planar geometry to four equivalent Sn atoms. All Sn–Sn bond lengths are 3.25 Å. In each SnTe sheet, Sn is bonded in a square co-planar geometry to four equivalent Te atoms. All Sn–Te bond lengths are 3.25 Å. Te is bonded in a square co-planar geometry to four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg3 by Materials Project

KHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing KHg12 cuboctahedra. All K–Hg bond lengths are 3.58 Å. Hg is bonded in a square co-planar geometry to four equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThHg by Materials Project

ThHg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded to six equivalent Hg atoms to form a mixture of distorted edge and corner-sharing ThHg6 cuboctahedra. All Th–Hg bond lengths are 3.37 Å. Hg is bonded in a distorted hexagonal planar geometry to six equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3P by Materials Project

(Ga)2GaP is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ga sheets oriented in the (0, 0, 1) direction and two GaP sheets oriented in the (0, 0, 1) direction. In each Ga sheet, Ga is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In each GaP sheet, Ga is bonded in a square co-planar geometry to four equivalent P atoms. All Ga–P bond lengths are 2.66 Å. P is bonded in a square co-planar geometry to four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPb3 by Materials Project

KPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Pb atoms to form a mixture of corner and face-sharing KPb12 cuboctahedra. All K–Pb bond lengths are 3.61 Å. Pb is bonded in a square co-planar geometry to four equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHg3 by Materials Project

NaHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing NaHg12 cuboctahedra. All Na–Hg bond lengths are 3.36 Å. Hg is bonded in a square co-planar geometry to four equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSn3 by Materials Project

SrSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Sn atoms to form a mixture of corner and face-sharing SrSn12 cuboctahedra. All Sr–Sn bond lengths are 3.45 Å. Sn is bonded in a square co-planar geometry to four equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3(SiO3)4 by Materials Project

KMg3(SiO3)4 crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–3.03 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2Al4(SiO4)4 by Materials Project

BaNa2Al4Si4O16 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.72 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAuO2 by Materials Project

AuAgO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Au–O bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.18 Å) and two longer (2.67 Å) Ag–O bond lengths. O2- is bonded to two equivalent Au3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OAg2Au2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(CuN)3 by Materials Project

In(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.17 Å. In3+ is bonded to six equivalent N3- atoms to form corner-sharing InN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–N bond lengths are 2.17 Å. N3- is bonded to four equivalent Cu2+ and two equivalent In3+ atoms to form a mixture of corner and edge-sharing NIn2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗