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At least 685 records · Page 38
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DOE OSTI2020

Materials Data on CsK2AsCl6 by Materials Project

(K)2CsAsCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsAsCl6 framework. In the CsAsCl6 framework, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent AsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.22 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Cs1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuIrF6 by Materials Project

(Li)2IrCuF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one IrCuF6 framework. In the IrCuF6 framework, Ir3+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–F bond lengths are 2.05 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.07 Å. F1- is bonded in a linear geometry to one Ir3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Co2(CN)12 by Materials Project

Zn(CoZn(CN)6)2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of one CoZn(CN)6 framework and one zinc molecule. In the CoZn(CN)6 framework, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. Zn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Zn–N bond distances ranging from 2.08–2.17 Å. There are three inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+2.17+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+2.17+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+2.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbTbCl6 by Materials Project

(K)2RbTbCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbTbCl6 framework. In the RbTbCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent TbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.10 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.64 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one Tb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNF3 by Materials Project

(MnF3)2N2 is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one MnF3 framework. In the MnF3 framework, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–F bond distances ranging from 1.89–2.14 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TlInI6 by Materials Project

(K)2TlInI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlInI6 framework. In the TlInI6 framework, Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.31 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.95 Å. I1- is bonded in a linear geometry to one Tl1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LaCl6 by Materials Project

(Rb)2RbLaCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight rubidium molecules and one RbLaCl6 framework. In the RbLaCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.13 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.77 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3ErCl6 by Materials Project

(Na)2NaErCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight natrium molecules and one NaErCl6 framework. In the NaErCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ErCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.59 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LaBr6 by Materials Project

(Rb)2RbLaBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight unii-mlt4718tjw molecules and one RbLaBr6 framework. In the RbLaBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent LaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.28 Å. La3+ is bonded to six equivalent Br1- atoms to form LaBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Br bond lengths are 2.93 Å. Br1- is bonded in a linear geometry to one Rb1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiCeCl6 by Materials Project

(Na)2LiCeCl6 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 LiCeCl6 framework. In the LiCeCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent CeCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.53 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.72 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaO2F by Materials Project

TaO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.94 Å. Both Ta–F bond lengths are 2.05 Å. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(NF2)3 by Materials Project

FeNF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one FeNF6 framework. In the FeNF6 framework, Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.99 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.87 Å. F1- is bonded in a linear geometry to one Fe3+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ScCuCl6 by Materials Project

(Li)2ScCuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one ScCuCl6 framework. In the ScCuCl6 framework, Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.48 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ScCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.48 Å. Cl1- is bonded in a linear geometry to one Sc3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuBiCl6 by Materials Project

(Na)2CuBiCl6 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 CuBiCl6 framework. In the CuBiCl6 framework, Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent BiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.48 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.71 Å. Cl1- is bonded in a linear geometry to one Cu1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2InCuCl6 by Materials Project

(Li)2CuInCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one CuInCl6 framework. In the CuInCl6 framework, Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.46 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a linear geometry to one Cu1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbO2F by Materials Project

NbO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 1.95 Å. Both Nb–F bond lengths are 2.08 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3InI6 by Materials Project

(K)2KInI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KInI6 framework. In the KInI6 framework, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.35 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.93 Å. I1- is bonded in a linear geometry to one K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbGaI6 by Materials Project

(K)2RbGaI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one RbGaI6 framework. In the RbGaI6 framework, Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent GaI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.46 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.81 Å. I1- is bonded in a linear geometry to one Rb1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗