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At least 1,729 records · Page 96
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DOE OSTI2020

Materials Data on NaNdO2 by Materials Project

NaNdO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.41 Å. Nd3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.41 Å) and two longer (2.42 Å) Nd–O bond lengths. O2- is bonded to two equivalent Na1+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Nd3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTmO2 by Materials Project

LiTmO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.22 Å. Tm3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.22 Å) and two longer (2.28 Å) Tm–O bond lengths. O2- is bonded to two equivalent Li1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Tm3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPrO2 by Materials Project

NaPrO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.43 Å. Pr3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.43 Å) and two longer (2.45 Å) Pr–O bond lengths. O2- is bonded to two equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Pr3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbY2Ni6(B2C)3 by Materials Project

TbY2Ni6(B2C)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.51 Å. Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.51 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four B1- atoms to form NiB4 tetrahedra that share corners with four CTb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent B1- atoms to form NiB4 tetrahedra that share corners with four equivalent CY4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to four equivalent Ni+1.50+ and one C4- atom. The B–C bond length is 1.50 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to four equivalent Ni+1.50+ and one C4- atom. The B–C bond length is 1.50 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent B1- atoms to form distorted CTb4B2 octahedra that share corners with four equivalent CTb4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Y3+ and two equivalent B1- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Origin of giant electric-field-induced strain in faulted alkali niobate films

A large electromechanical response in ferroelectrics is highly desirable for developing high-performance sensors and actuators. Enhanced electromechanical coupling in ferroelectrics is usually obtained at morphotropic phase boundaries requiring stoichiometric control of complex compositions. Recently it was shown that giant piezoelectricity can be obtained in films with nanopillar structures. Here, we elucidate its origin in terms of atomic structure and demonstrate a different system with a greatly enhanced response. This is in non-stoichiometric potassium sodium niobate epitaxial thin films with a high density of self-assembled planar faults. A giant piezoelectric coefficient of ~1900 picometer per volt is demonstrated at 1 kHz, which is almost double the highest ever reported effective piezoelectric response in any existing thin films. The large oxygen octahedral distortions and the coupling between the structural distortion and polarization orientation mediated by charge redistribution at the planar faults enable the giant electric-field-induced strain. Our findings demonstrate an important mechanism for realizing the unprecedentedly giant electromechanical coupling and can be extended to many other material functions by engineering lattice faults in non-stoichiometric compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdF2 by Materials Project

PdF2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.13 Å) and four longer (2.22 Å) Pd–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH2 by Materials Project

MgH2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent H1- atoms to form a mixture of corner and edge-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mg–H bond length. H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrO2 by Materials Project

IrO2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (1.98 Å) and four longer (2.02 Å) Ir–O bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnO2 by Materials Project

SnO2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VF2 by Materials Project

VF2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.12 Å) and four longer (2.14 Å) V–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnF2 by Materials Project

MnF2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.14 Å) and four longer (2.17 Å) Mn–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhO2 by Materials Project

RhO2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.98 Å) and four longer (2.00 Å) Rh–O bond length. O2- is bonded in a trigonal planar geometry to three equivalent Rh4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsO2 by Materials Project

OsO2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Os4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.97 Å) and four longer (2.02 Å) Os–O bond length. O2- is bonded in a trigonal planar geometry to three equivalent Os4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.81–1.89 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.81–1.88 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 CoO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnF2 by Materials Project

ZnF2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Zn–F bond distances ranging from 2.04–2.12 Å. F1- is bonded in a distorted trigonal planar geometry to three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuO2 by Materials Project

RuO2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.96 Å) and four longer (2.01 Å) Ru–O bond length. O2- is bonded in a trigonal planar geometry to three equivalent Ru4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Fe is bonded to six equivalent O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.94 Å) and two longer (2.02 Å) Fe–O bond length. O is bonded in a trigonal planar geometry to three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaO2 by Materials Project

PaO2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pa4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing PaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.27 Å) and four longer (2.30 Å) Pa–O bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Pa4+ atoms.

36 MATERIALS SCIENCE↗