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At least 937 records · Page 52
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DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. All Li–F bond lengths are 1.88 Å. Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.51–2.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ag1+ atoms.

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Materials Data on MnF3 by Materials Project

MnF3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Mn–F bond distances ranging from 1.85–2.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms.

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Materials Data on LiAgF4 by Materials Project

LiAgF4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.02–2.14 Å. Ag3+ is bonded in a square co-planar geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Ag–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom.

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Materials Data on BaY2F8 by Materials Project

BaY2F8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form face-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.99 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.27–2.35 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

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Materials Data on SrLaCl5 by Materials Project

SrLaCl5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded to six Cl1- atoms to form edge-sharing SrCl6 octahedra. There are a spread of Sr–Cl bond distances ranging from 2.87–3.05 Å. La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.84–3.03 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one La3+ atom.

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DOE OSTI2020

Materials Data on BaTm2F8 by Materials Project

BaTm2F8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form face-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.77–2.95 Å. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.23–2.31 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Tm3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Tm3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Tm3+ atoms.

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Materials Data on TaAsO4 by Materials Project

TaAsO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. As3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.85 Å) and two longer (2.16 Å) As–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

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Materials Data on GeWO4 by Materials Project

WGeO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.88–2.04 Å. Ge4+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.97 Å) and two longer (2.30 Å) Ge–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W4+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W4+ atoms.

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Materials Data on CaPbI6 by Materials Project

CaPbI6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to five I1- atoms to form corner-sharing CaI5 trigonal bipyramids. There are a spread of Ca–I bond distances ranging from 3.08–3.23 Å. Pb4+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Pb–I bond distances ranging from 3.08–3.64 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Pb4+ and one I1- atom. The I–I bond length is 2.97 Å. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Pb4+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.92 Å. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ca2+ and one I1- atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb4+ atom.

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Materials Data on TaIn3O7 by Materials Project

TaIn3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ta–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.28–2.35 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form distorted OTaIn3 tetrahedra that share corners with four equivalent OIn4 tetrahedra and edges with four OTaIn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of corner and edge-sharing OIn4 tetrahedra.

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Materials Data on AgIO3 by Materials Project

AgIO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded to six O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ag–O bond distances ranging from 2.46–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on PtF4 by Materials Project

PtF4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Pt4+ is bonded to six F1- atoms to form corner-sharing PtF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Pt–F bond distances ranging from 1.90–2.08 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pt4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pt4+ atoms.

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Materials Data on CdSe2O5 by Materials Project

CdSeO3.SeO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.36 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Se4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se4+ atom.

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Materials Data on CdSeO3 by Materials Project

CdSeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cd–O bond distances ranging from 2.32–2.42 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cd2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMgF4 by Materials Project

MgEuF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–F bond distances ranging from 1.93–2.05 Å. Eu2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Eu–F bond distances ranging from 2.51–2.97 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded to one Mg2+ and three equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing FEu3Mg tetrahedra. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCrS2 by Materials Project

TlCrS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Cr–S bond lengths. Tl1+ is bonded in a 12-coordinate geometry to six S2- atoms. There are three shorter (3.20 Å) and three longer (3.22 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Tl1+ atoms.

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DOE OSTI2020

Materials Data on UCd2O5 by Materials Project

UCd2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of U–O bond distances ranging from 1.94–2.30 Å. Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded to two equivalent U6+ and two equivalent Cd2+ atoms to form corner-sharing OU2Cd2 tetrahedra.

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Materials Data on H3PbCI3NF3 by Materials Project

PbCNH3I3F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Pb–I bond distances ranging from 3.09–3.39 Å. C4+ is bonded to one N3- and three F1- atoms to form CNF3 tetrahedra that share corners with four equivalent IPb2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. The C–N bond length is 1.49 Å. All C–F bond lengths are 1.34 Å. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Pb2+ and four F1- atoms to form distorted IPb2F4 octahedra that share corners with four equivalent IPb2F4 octahedra and corners with four equivalent CNF3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–60°. There are a spread of I–F bond distances ranging from 3.64–3.75 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two F1- atoms. There are one shorter (3.65 Å) and one longer (3.66 Å) I–F bond lengths. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Pb2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and two I1- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and two equivalent I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ and two I1- atoms.

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