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At least 109 records · Page 6
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DOE OSTI2020

Materials Data on Na2DyCuCl6 by Materials Project

(Na)2DyCuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one DyCuCl6 framework. In the DyCuCl6 framework, Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.62 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent DyCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Dy3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Si34 by Materials Project

(Na)2NaSi34 is Matlockite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of six sodium molecules and one NaSi34 framework. In the NaSi34 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. All Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a distorted pentagonal planar geometry to one Na and four Si atoms. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TbCuCl6 by Materials Project

(Na)2TbCuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one TbCuCl6 framework. In the TbCuCl6 framework, Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.63 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Tb3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiGdCl6 by Materials Project

(Na)2LiGdCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiGdCl6 framework. In the LiGdCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent GdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.64 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3PrCl6 by Materials Project

(Na)2NaPrCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaPrCl6 framework. In the NaPrCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent PrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.71 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.73 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TlCuCl6 by Materials Project

(Na)2CuTlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuTlCl6 framework. In the CuTlCl6 framework, Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.43 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.68 Å. Cl1- is bonded in a linear geometry to one Cu1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Si17 by Materials Project

NaNa2Si17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one Na2Si17 framework. In the Na2Si17 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.39 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. All Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GaHgBr6 by Materials Project

(Na)2HgGaBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one HgGaBr6 framework. In the HgGaBr6 framework, Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent GaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.87 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent HgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.61 Å. Br1- is bonded in a linear geometry to one Hg1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2InAgBr6 by Materials Project

(Na)2AgInBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgInBr6 framework. In the AgInBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent InBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.80 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.71 Å. Br1- is bonded in a linear geometry to one Ag1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2AgAsBr6 by Materials Project

(Na)2AgAsBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgAsBr6 framework. In the AgAsBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.78 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to one Ag1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Si34 by Materials Project

(Na)2Na3Si34 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of six sodium molecules and one Na3Si34 framework. In the Na3Si34 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.40 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. There are three shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. In the fourth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. Both Si–Si bond lengths are 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3LuCl6 by Materials Project

(Na)2NaLuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaLuCl6 framework. In the NaLuCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.69 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.56 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Lu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CeCl6 by Materials Project

(Na)2NaCeCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaCeCl6 framework. In the NaCeCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent CeCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.71 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.73 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GaAgI6 by Materials Project

(Na)2AgGaI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgGaI6 framework. In the AgGaI6 framework, Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent GaI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 2.96 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent AgI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.84 Å. I1- is bonded in a linear geometry to one Ag1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ScAgCl6 by Materials Project

(Na)2ScAgCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one ScAgCl6 framework. In the ScAgCl6 framework, Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent AgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.48 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent ScCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.69 Å. Cl1- is bonded in a linear geometry to one Sc3+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2InCuBr6 by Materials Project

(Na)2CuInBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuInBr6 framework. In the CuInBr6 framework, Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent InBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.62 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.73 Å. Br1- is bonded in a linear geometry to one Cu1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SmCl6 by Materials Project

(Na)2NaSmCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaSmCl6 framework. In the NaSmCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent SmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.68 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Sm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiPrCl6 by Materials Project

(Na)2LiPrCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiPrCl6 framework. In the LiPrCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent PrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.53 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.73 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗