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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Zr atoms to form MgMg4Zr8 cuboctahedra that share corners with twelve equivalent MgMg4Zr8 cuboctahedra, edges with eight equivalent MgMg4Zr8 cuboctahedra, edges with sixteen equivalent ZrMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg8Zr4 cuboctahedra, and faces with ten equivalent MgMg4Zr8 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Zr bond lengths are 3.16 Å. Zr is bonded to eight equivalent Mg and four equivalent Zr atoms to form ZrMg8Zr4 cuboctahedra that share corners with twelve equivalent ZrMg8Zr4 cuboctahedra, edges with eight equivalent ZrMg8Zr4 cuboctahedra, edges with sixteen equivalent MgMg4Zr8 cuboctahedra, faces with eight equivalent MgMg4Zr8 cuboctahedra, and faces with ten equivalent ZrMg8Zr4 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with twelve MgMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with twelve ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve ZrMg6Zr6 cuboctahedra, faces with six equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded to six Mg and ten equivalent Zr atoms to form ZrMg6Zr10 cuboctahedra that share corners with ten MgMg6Zr6 cuboctahedra, corners with twelve ZrMg6Zr6 cuboctahedra, edges with eight MgMg6Zr6 cuboctahedra, edges with sixteen ZrMg6Zr6 cuboctahedra, faces with sixteen equivalent ZrMg6Zr10 cuboctahedra, and faces with eighteen MgMg6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.07–6.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with eighteen equivalent MgMg6Zr6 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with eight equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. All Mg–Zr bond lengths are 3.28 Å. Zr is bonded to six equivalent Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with eighteen equivalent ZrMg6Zr6 cuboctahedra, edges with six equivalent ZrMg6Zr6 cuboctahedra, edges with twelve equivalent MgMg6Zr6 cuboctahedra, faces with eight equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve equivalent MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. All Mg–Zr bond lengths are 3.05 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Zr atoms to form MgMg4Zr8 cuboctahedra that share corners with eight equivalent ZrMg8Zr4 cuboctahedra, corners with ten equivalent MgMg4Zr8 cuboctahedra, edges with six equivalent MgMg4Zr8 cuboctahedra, edges with twelve equivalent ZrMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg8Zr4 cuboctahedra, and faces with twelve equivalent MgMg4Zr8 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.27 Å) Mg–Mg bond lengths. There are six shorter (3.10 Å) and two longer (3.14 Å) Mg–Zr bond lengths. Zr is bonded to eight equivalent Mg and four equivalent Zr atoms to form ZrMg8Zr4 cuboctahedra that share corners with eight equivalent MgMg4Zr8 cuboctahedra, corners with ten equivalent ZrMg8Zr4 cuboctahedra, edges with six equivalent ZrMg8Zr4 cuboctahedra, edges with twelve equivalent MgMg4Zr8 cuboctahedra, faces with eight equivalent MgMg4Zr8 cuboctahedra, and faces with twelve equivalent ZrMg8Zr4 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.28 Å) Zr–Zr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Crystal structure solution and high-temperature thermal expansion in NaZr 2 (PO 4 ) 3 -type materials

The NaZr 2 P 3 O 12 family of materials have shown low and tailorable thermal expansion properties. In this study, SrZr 4 P 6 O 24 (SrO·4ZrO 2 ·3P 2 O 5 ), CaZr 4 P 6 O 24 (CaO·4ZrO 2 ·3P 2 O 5 ), MgZr 4 P 6 O 24 (MgO·4ZrO 2 ·3P 2 O 5 ), NaTi 2 P 3 O 12 [½(Na 2 O·4TiO 2 ·3P 2 O 5 )], NaZr 2 P 3 O 12 [½(Na 2 O·4ZrO 2 ·3P 2 O 5 )], and related solid solutions were synthesized using the organic–inorganic steric entrapment method. The samples were characterized by in-situ high-temperature X-ray diffraction from 25 to 1500°C at the Advanced Photon Source and National Synchrotron Light Source II. The average linear thermal expansion of SrZr 4 P 6 O 24 and CaZr 4 P 6 O 24 was between −1 × 10 −6 per °C and 6 × 10 −6 per °C from 25 to 1500°C. The crystal structures of the high-temperature polymorphs of CaZr 4 P 6 O 24 and SrZr 4 P 6 O 24 with R 3 c symmetry were solved by Fourier difference mapping and Rietveld refinement. This polymorph is present above ∼1250°C. This work measured thermal expansion coefficients to 1500°C for all samples and investigated the differences in thermal expansion mechanisms between polymorphs and between compositions.

36 MATERIALS SCIENCE↗