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At least 253 records · Page 14
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DOE OSTI2020

Materials Data on PrZnSbO by Materials Project

PrOZnSb is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All Pr–Sb bond lengths are 3.55 Å. All Pr–O bond lengths are 2.39 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.74 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.

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DOE OSTI2020

Materials Data on ErZnAsO by Materials Project

ErZnAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Er–As bond lengths are 3.27 Å. All Er–O bond lengths are 2.24 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.57 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra.

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DOE OSTI2020

Materials Data on ZrCuSiAs by Materials Project

ZrCuSiAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to four equivalent Si4- and four equivalent As1- atoms. All Zr–Si bond lengths are 2.83 Å. All Zr–As bond lengths are 2.77 Å. Cu1+ is bonded to four equivalent As1- atoms to form a mixture of distorted edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.60 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Cu1+ atoms.

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DOE OSTI2020

Materials Data on CaFeAsF by Materials Project

CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ca–As bond lengths are 3.28 Å. All Ca–F bond lengths are 2.40 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.57 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZnSbF by Materials Project

SrFZnSb is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent F1- atoms. All Sr–Sb bond lengths are 3.52 Å. All Sr–F bond lengths are 2.55 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.76 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Zn2+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZnAsF by Materials Project

SrFZnAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Sr–As bond lengths are 3.35 Å. All Sr–F bond lengths are 2.51 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Zn2+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCrAsO by Materials Project

LaCrAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All La–As bond lengths are 3.49 Å. All La–O bond lengths are 2.41 Å. Cr2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CrAs4 tetrahedra. All Cr–As bond lengths are 2.61 Å. As3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Cr2+ atoms. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFeAsF by Materials Project

CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ca–As bond lengths are 3.21 Å. There are two shorter (2.36 Å) and two longer (2.37 Å) Ca–F bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.62 Å) Fe–As bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCuBi2 by Materials Project

UCuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded to four equivalent Cu and eight Bi atoms to form a mixture of distorted corner, edge, and face-sharing UCu4Bi8 cuboctahedra. All U–Cu bond lengths are 3.09 Å. There are four shorter (3.26 Å) and four longer (3.42 Å) U–Bi bond lengths. Cu is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Bi atoms. All Cu–Bi bond lengths are 2.83 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.23 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(AsIr)2 by Materials Project

K(IrAs)2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent As atoms. All K–As bond lengths are 3.48 Å. Ir is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing IrAs4 tetrahedra. All Ir–As bond lengths are 2.47 Å. As is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMo6 by Materials Project

TeMo6 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and two equivalent Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.68–3.13 Å. There are one shorter (2.80 Å) and one longer (3.11 Å) Mo–Te bond lengths. In the second Mo site, Mo is bonded to twelve Mo atoms to form a mixture of distorted face and corner-sharing MoMo12 cuboctahedra. There are two shorter (2.67 Å) and two longer (2.68 Å) Mo–Mo bond lengths. Te is bonded in a 8-coordinate geometry to eight equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmBi2Au by Materials Project

SmAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded to four equivalent Au and eight Bi atoms to form a mixture of edge, face, and corner-sharing SmBi8Au4 cuboctahedra. All Sm–Au bond lengths are 3.30 Å. There are four shorter (3.33 Å) and four longer (3.55 Å) Sm–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent Sm and four equivalent Bi atoms. All Au–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCuTeO by Materials Project

CeCuOTe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Ce–Te bond lengths are 3.41 Å. All Ce–O bond lengths are 2.37 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with twelve equivalent OCe4Te4 tetrahedra, edges with two equivalent OCe4Te4 tetrahedra, and edges with four equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.67 Å. Te2- is bonded in a 12-coordinate geometry to four equivalent Ce3+, four equivalent Cu1+, and four equivalent O2- atoms. All Te–O bond lengths are 3.64 Å. O2- is bonded to four equivalent Ce3+ and four equivalent Te2- atoms to form OCe4Te4 tetrahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, edges with four equivalent OCe4Te4 tetrahedra, and faces with four equivalent OCe4Te4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YPd2 by Materials Project

YPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded to eight equivalent Pd atoms to form distorted edge-sharing YPd8 hexagonal bipyramids. All Y–Pd bond lengths are 2.90 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnBi2 by Materials Project

BaMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four Mn and eight Bi atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent BaMn4Bi8 cuboctahedra, corners with eight MnBa4Bi4 tetrahedra, edges with four equivalent BaMn4Bi8 cuboctahedra, edges with four MnBa4Bi4 tetrahedra, and faces with five equivalent BaMn4Bi8 cuboctahedra. All Ba–Mn bond lengths are 3.91 Å. There are four shorter (3.69 Å) and four longer (3.70 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to four Mn and eight Bi atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent BaMn4Bi8 cuboctahedra, corners with eight MnBa4Bi4 tetrahedra, edges with four equivalent BaMn4Bi8 cuboctahedra, edges with four MnBa4Bi4 tetrahedra, and faces with five equivalent BaMn4Bi8 cuboctahedra. All Ba–Mn bond lengths are 3.91 Å. There are four shorter (3.69 Å) and four longer (3.70 Å) Ba–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Ba and four Bi atoms to form MnBa4Bi4 tetrahedra that share corners with eight BaMn4Bi8 cuboctahedra, edges with four BaMn4Bi8 cuboctahedra, edges with four equivalent MnBa4Bi4 tetrahedra, and faces with four equivalent MnBa4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to four Ba and four Bi atoms to form MnBa4Bi4 tetrahedra that share corners with eight BaMn4Bi8 cuboctahedra, edges with four BaMn4Bi8 cuboctahedra, edges with four equivalent MnBa4Bi4 tetrahedra, and faces with four equivalent MnBa4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four Mn atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmPd2 by Materials Project

SmPd2. is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Sm–Pd bond lengths are 2.94 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuTeF by Materials Project

SrCuTeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent F1- atoms. All Sr–Te bond lengths are 3.44 Å. All Sr–F bond lengths are 2.53 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with twelve equivalent FSr4Te4 tetrahedra, edges with two equivalent FSr4Te4 tetrahedra, and edges with four equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.67 Å. Te2- is bonded in a 12-coordinate geometry to four equivalent Sr2+, four equivalent Cu1+, and four equivalent F1- atoms. All Te–F bond lengths are 3.69 Å. F1- is bonded to four equivalent Sr2+ and four equivalent Te2- atoms to form FSr4Te4 tetrahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, edges with four equivalent FSr4Te4 tetrahedra, and faces with four equivalent FSr4Te4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdPF by Materials Project

BaFCdP is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent F1- atoms. All Ba–P bond lengths are 3.51 Å. All Ba–F bond lengths are 2.68 Å. Cd2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. All Cd–P bond lengths are 2.74 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cd2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

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