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At least 91 records · Page 5
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DOE OSTI2020

Materials Data on Na2LiTbCl6 by Materials Project

(Na)2LiTbCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiTbCl6 framework. In the LiTbCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent TbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.62 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Tb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3NaH4 by Materials Project

NaRb3H4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one Rb3H4 framework. In the Rb3H4 framework, Rb1+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing RbH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–H bond lengths are 2.92 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a square co-planar geometry to four equivalent Rb1+ atoms. In the second H1- site, H1- is bonded to six equivalent Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Na2CeCuCl6 by Materials Project

(Na)2CeCuCl6 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 CeCuCl6 framework. In the CeCuCl6 framework, Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.72 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CeCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.50 Å. Cl1- is bonded in a linear geometry to one Ce3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaSi by Materials Project

NaSiNaCa is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one SiNaCa framework. In the SiNaCa framework, Na1+ is bonded to four equivalent Si4- atoms to form NaSi4 tetrahedra that share corners with four equivalent CaSi4 tetrahedra, corners with twelve equivalent NaSi4 tetrahedra, and edges with six equivalent CaSi4 tetrahedra. All Na–Si bond lengths are 3.18 Å. Ca2+ is bonded to four equivalent Si4- atoms to form CaSi4 tetrahedra that share corners with four equivalent NaSi4 tetrahedra, corners with twelve equivalent CaSi4 tetrahedra, and edges with six equivalent NaSi4 tetrahedra. All Ca–Si bond lengths are 3.18 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Na1+ and four equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2NdCuCl6 by Materials Project

(Na)2NdCuCl6 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 NdCuCl6 framework. In the NdCuCl6 framework, Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.71 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent NdCl6 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 Nd3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GdCl6 by Materials Project

Na3GdCl6 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 NaGdCl6 framework. In the NaGdCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent GdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.65 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2YHgF6 by Materials Project

(Na)2YHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one YHgF6 framework. In the YHgF6 framework, Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.17 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent YF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.52 Å. F1- is bonded in a linear geometry to one Y3+ and one Hg1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiNdCl6 by Materials Project

(Na)2LiNdCl6 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 LiNdCl6 framework. In the LiNdCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent NdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.53 Å. Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.71 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Nd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaH4 by Materials Project

NaK3H4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one K3H4 framework. In the K3H4 framework, K1+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.76 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded in a distorted square co-planar geometry to four equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2AgAsCl6 by Materials Project

(Na)2AgAsCl6 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 AgAsCl6 framework. In the AgAsCl6 framework, Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.66 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent AgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.50 Å. Cl1- is bonded in a linear geometry to one Ag1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2AgAuBr6 by Materials Project

(Na)2AuAgBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AuAgBr6 framework. In the AuAgBr6 framework, Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.67 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.71 Å. Br1- is bonded in a linear geometry to one Au3+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2NbAgF6 by Materials Project

(Na)2AgNbF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgNbF6 framework. In the AgNbF6 framework, Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.07 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.41 Å. F1- is bonded in a linear geometry to one Nb3+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TlHgF6 by Materials Project

(Na)2HgTlF6 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 HgTlF6 framework. In the HgTlF6 framework, Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.31 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.29 Å. F1- is bonded in a linear geometry to one Hg1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TbCl6 by Materials Project

(Na)2NaTbCl6 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 NaTbCl6 framework. In the NaTbCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.63 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Tb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2AsAuF6 by Materials Project

(Na)2AuAsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AuAsF6 framework. In the AuAsF6 framework, Au1- is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.42 Å. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent AuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to one Au1- and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiEuCl6 by Materials Project

(Na)2LiEuCl6 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 LiEuCl6 framework. In the LiEuCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent EuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.51 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.68 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Eu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GaAgBr6 by Materials Project

(Na)2AgGaBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgGaBr6 framework. In the AgGaBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent GaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.79 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.57 Å. Br1- is bonded in a linear geometry to one Ag1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiSmCl6 by Materials Project

(Na)2LiSmCl6 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 LiSmCl6 framework. In the LiSmCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent SmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.53 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.67 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Sm3+ atom.

36 MATERIALS SCIENCE↗