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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaO2 by Materials Project

NaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent O atoms to form NaO8 hexagonal bipyramids that share corners with eight equivalent ONa4O trigonal bipyramids and edges with twelve equivalent NaO8 hexagonal bipyramids. There are six shorter (2.59 Å) and two longer (2.60 Å) Na–O bond lengths. O is bonded to four equivalent Na and one O atom to form ONa4O trigonal bipyramids that share corners with four equivalent NaO8 hexagonal bipyramids, corners with sixteen equivalent ONa4O trigonal bipyramids, and edges with six equivalent ONa4O trigonal bipyramids. The O–O bond length is 1.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBe3Al2Si6O19 by Materials Project

NaBe3Al2Si6O19 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids and edges with six equivalent SiO4 tetrahedra. There are two shorter (2.31 Å) and six longer (2.59 Å) Na–O bond lengths. Be is bonded to four equivalent O atoms to form distorted BeO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. All Be–O bond lengths are 1.66 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent BeO4 trigonal pyramids. All Al–O bond lengths are 1.93 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent BeO4 trigonal pyramids, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Be, one Al, and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Li4Yb5C12O37 by Materials Project

Na7Li4Yb5C12O37 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.67 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.58 Å. In the fourth Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share a faceface with one LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.69 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.86 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a faceface with one NaO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the second Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.99 Å) Li–O bond length. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.47–2.83 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.86 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.51–2.70 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, two Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Yb3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Li1+, one Yb3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, two Yb3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Yb3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, two Yb3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Yb3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, one Yb3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystal structure of calcium-ferrite type NaAlSiO4 up to 45 GPa

Abstract Alkali-rich aluminous high-pressure phases including calcium-ferrite (CF) type NaAlSiO4 are thought to constitute ~20% by volume of subducted mid-ocean ridge basalt (MORB) under lower mantle conditions. As a potentially significant host for incompatible elements in the deep mantle, knowledge of the crystal structure and physical properties of CF-type phases is therefore important to understanding the crystal chemistry of alkali storage and recycling in the Earth’s mantle. We determined the evolution of the crystal structure of pure CF-NaAlSiO4 and Fe-bearing CF-NaAlSiO4 at pressures up to ~45 GPa using synchrotron-based, single-crystal X-ray diffraction. Using the high-pressure lattice parameters, we also determined a third-order Birch-Murnaghan equation of state, with V0 = 241.6(1) Å3, KT0 = 220(4) GPa, and KT0′ = 2.6(3) for Fe-free CF, and V0 = 244.2(2) Å3, KT0 = 211(6) GPa, and KT0′ = 2.6(3) for Fe-bearing CF. The addition of Fe into CF-NaAlSiO4 resulted in a 10 ± 5% decrease in the stiffest direction of linear compressibility along the c-axis, leading to stronger elastic anisotropy compared with the Fe-free CF phase. The NaO8 polyhedra volume is 2.6 times larger and about 60% more compressible than the octahedral (Al,Si)O6 sites, with K0NaO8 = 127 GPa and K0(Al,Si)O6 ~304 GPa. Raman spectra of the pure CF-type NaAlSiO4 sample shows that the pressure coefficient of the mean vibrational mode, 1.60(7) cm–1/GPa, is slightly higher than 1.36(6) cm−1/GPa obtained for the Fe-bearing CF-NaAlSiO4 sample. The ability of CF-type phases to contain incompatible elements such as Na beyond the stability field of jadeite requires larger and less-compressible NaO8 polyhedra. Detailed high-pressure crystallographic information for the CF phases provides knowledge on how large alkali metals are hosted in alumina framework structures with stability well into the lowermost mantle.

Geochemistry & Geophysics↗
DOE OSTI2020

Materials Data on Na(NO2)2 by Materials Project

NaO4N2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two nitrogen molecules and one NaO4 sheet oriented in the (0, 0, 1) direction. In the NaO4 sheet, Na is bonded to eight equivalent O atoms to form edge-sharing NaO8 hexagonal bipyramids. There are four shorter (2.45 Å) and four longer (2.78 Å) Na–O bond lengths. O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Na(NO3)3 by Materials Project

Rb2Na(NO3)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.41 Å. Na1+ is bonded to eight O2- atoms to form corner-sharing NaO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.36–2.71 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one Na1+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, two equivalent Na1+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Na1+, and one N5+ atom.

36 MATERIALS SCIENCE↗