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At least 253 records · Page 14
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DOE OSTI2020

Materials Data on SrCaI4 by Materials Project

SrCaI4 is Rutile-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are four shorter (3.28 Å) and two longer (3.34 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuBr2 by Materials Project

PuBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pu is bonded to six equivalent Br atoms to form a mixture of edge and corner-sharing PuBr6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.99 Å) and two longer (3.02 Å) Pu–Br bond lengths. Br is bonded in a distorted T-shaped geometry to three equivalent Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScS2 by Materials Project

ScS2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S+1.50- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.54 Å) and four longer (2.57 Å) Sc–S bond lengths. S+1.50- is bonded in a distorted trigonal planar geometry to three equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhI2 by Materials Project

RhI2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rh is bonded to six equivalent I atoms to form a mixture of edge and corner-sharing RhI6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.74 Å) and two longer (2.76 Å) Rh–I bond lengths. I is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrCl2 by Materials Project

IrCl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir is bonded to six equivalent Cl atoms to form a mixture of edge and corner-sharing IrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.43 Å) and four longer (2.45 Å) Ir–Cl bond lengths. Cl is bonded in a trigonal planar geometry to three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbBr2 by Materials Project

PbBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Pb–Br bond lengths are 3.06 Å. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbCl2 by Materials Project

PbCl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Cl1- atoms to form a mixture of corner and edge-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.92 Å) and four longer (2.94 Å) Pb–Cl bond lengths. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ICl2 by Materials Project

ICl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of two ICl2 ribbons oriented in the (0, 0, 1) direction. I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cl atoms. All I–Cl bond lengths are 2.71 Å. Cl is bonded in a water-like geometry to two equivalent I atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N by Materials Project

Hf2N is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. There are one shorter (2.23 Å) and two longer (2.25 Å) Hf–N bond lengths. N is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCl2 by Materials Project

YbCl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing YbCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Yb–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbF2 by Materials Project

YbF2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing YbF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.23 Å) and four longer (2.25 Å) Yb–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhCl2 by Materials Project

RhCl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rh is bonded to six equivalent Cl atoms to form a mixture of edge and corner-sharing RhCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.44 Å) and four longer (2.45 Å) Rh–Cl bond lengths. Cl is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuCl2 by Materials Project

PuCl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pu is bonded to six equivalent Cl atoms to form a mixture of edge and corner-sharing PuCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.84 Å) and two longer (2.85 Å) Pu–Cl bond lengths. Cl is bonded in a distorted T-shaped geometry to three equivalent Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuI2 by Materials Project

PuI2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pu is bonded to six equivalent I atoms to form a mixture of corner and edge-sharing PuI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (3.21 Å) and two longer (3.25 Å) Pu–I bond lengths. I is bonded in a distorted T-shaped geometry to three equivalent Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnBr2 by Materials Project

SnBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sn2+ is bonded to six equivalent Br1- atoms to form a mixture of corner and edge-sharing SnBr6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (3.00 Å) and four longer (3.02 Å) Sn–Br bond lengths. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WN2 by Materials Project

WN2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. W6+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.01 Å) and two longer (2.08 Å) W–N bond lengths. N3- is bonded in a distorted trigonal planar geometry to three equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiO2 by Materials Project

NiO2 is Rutile-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.88 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.88 Å. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.85–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 is Rutile-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.

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