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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5Yb4Sn5 by Materials Project

Li5Yb4Sn5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.94 Å) and three longer (2.95 Å) Li–Yb bond lengths. There are one shorter (2.79 Å) and three longer (2.96 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Li–Yb bond lengths. There are one shorter (2.80 Å) and three longer (3.03 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four Yb and seven Sn atoms. There are three shorter (3.21 Å) and one longer (3.24 Å) Li–Yb bond lengths. There are a spread of Li–Sn bond distances ranging from 2.85–3.35 Å. In the fourth Li site, Li is bonded in a trigonal planar geometry to three equivalent Li, three equivalent Yb, and three equivalent Sn atoms. All Li–Li bond lengths are 3.04 Å. All Li–Yb bond lengths are 3.47 Å. All Li–Sn bond lengths are 2.83 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to three equivalent Li, four Yb, and four Sn atoms. There are one shorter (3.15 Å) and three longer (3.36 Å) Li–Yb bond lengths. There are three shorter (3.07 Å) and one longer (3.26 Å) Li–Sn bond lengths. There are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to seven Li and six Sn atoms. There are three shorter (3.32 Å) and three longer (3.42 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded in a 10-coordinate geometry to four Li and six Sn atoms. There are three shorter (3.38 Å) and three longer (3.49 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded in a 11-coordinate geometry to four Li and seven Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.26–3.39 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to four Li and four Sn atoms. There are one shorter (3.03 Å) and three longer (3.17 Å) Yb–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to four Li, four Yb, and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.17 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Li and six Yb atoms. In the third Sn site, Sn is bonded in a distorted trigonal planar geometry to three equivalent Li, three equivalent Yb, and three equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to seven Li and four Yb atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCu3Se2ClO8 by Materials Project

NdCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.13 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (2.01 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.24 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded to one Nd3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing ONdCu3 tetrahedra. Cl1- is bonded in a distorted hexagonal planar geometry to six Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Local chiral EFT potentials in nuclei and neutron matter: results and issues

In recent years, the combination of advanced quantum Monte Carlo (QMC) methods and local interactions derived from chiral effective field theory (EFT) has been shown to provide a versatile and systematic approach to nuclear systems. Calculations at next-to-next-to-leading order in chiral EFT have lead to fascinating results for nuclei and nucleonic matter. On the one hand, ground-state properties of nuclei are well reproduced up to A $≤$ 16, even though these potentials have been fit to nucleon-nucleon scattering and few-body observables only. On the other hand, a reasonable description of neutron-matter properties emerges. While regulator functions applied to two- and three-nucleon forces are a necessary ingredient in these many-body calculations, the use of local regulators leads to a substantial residual regulator and cutoff dependence that increases current theoretical uncertainties. In this contribution, we review local chiral interactions, their applications, and QMC results for nuclei and neutron matter. In addition, we address regulator issues for such potentials and present a possible path forward.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Materials Data on ErCu3Se2ClO8 by Materials Project

ErCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.49 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.91 Å) and two longer (2.04 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.05 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.20 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded to one Er3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OErCu3 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu3Se2ClO8 by Materials Project

YCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.06 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.21 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OYCu3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Cu2+, and one Se4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NaMn3F11 by Materials Project

NaBa2Mn3F11 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.49–2.66 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.73–2.80 Å. Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.56 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three equivalent Mn2+ atoms to form distorted FNaMn3 trigonal pyramids that share corners with ten FBa2NaMn tetrahedra, corners with six equivalent FBa2Mn2 trigonal pyramids, and edges with three equivalent FBa2NaMn tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three equivalent Mn2+ atoms to form FNaMn3 tetrahedra that share corners with six equivalent FBa2NaMn tetrahedra, corners with four equivalent FNaMn3 trigonal pyramids, edges with three equivalent FBa2NaMn tetrahedra, and edges with three equivalent FBa2Mn2 trigonal pyramids. In the third F1- site, F1- is bonded to one Na1+, two Ba2+, and one Mn2+ atom to form distorted FBa2NaMn tetrahedra that share corners with ten FBa2NaMn tetrahedra, corners with eight FNaMn3 trigonal pyramids, edges with four FBa2NaMn tetrahedra, and an edgeedge with one FBa2Mn2 trigonal pyramid. In the fourth F1- site, F1- is bonded to one Na1+, two Ba2+, and one Mn2+ atom to form distorted FBa2NaMn tetrahedra that share corners with twelve FBa2NaMn tetrahedra, corners with six equivalent FBa2Mn2 trigonal pyramids, edges with three equivalent FBa2NaMn tetrahedra, and edges with two FNaMn3 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Ba2+ and two equivalent Mn2+ atoms to form distorted FBa2Mn2 trigonal pyramids that share corners with twelve FBa2NaMn tetrahedra, corners with four FNaMn3 trigonal pyramids, edges with three FBa2NaMn tetrahedra, and edges with two equivalent FBa2Mn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9ScO20 by Materials Project

ScZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.42 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.41 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.41 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the eleventh O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twelfth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the thirteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fourteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O site, O is bonded to one Sc and three Zr atoms to form OZr3Sc tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr9O20 by Materials Project

YZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.40 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.39 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.39 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the eleventh O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twelfth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the thirteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fourteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fifteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb3O8 by Materials Project

NaSb3O8 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.59 Å) Na–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to seven O2- atoms to form distorted SbO7 trigonal bipyramids that share corners with two equivalent SbO8 hexagonal bipyramids, corners with two equivalent SbO7 trigonal bipyramids, edges with two equivalent SbO8 hexagonal bipyramids, and edges with two equivalent SbO7 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.98–2.50 Å. In the second Sb5+ site, Sb5+ is bonded to eight O2- atoms to form distorted SbO8 hexagonal bipyramids that share corners with four equivalent SbO7 trigonal bipyramids, edges with two equivalent SbO8 hexagonal bipyramids, and edges with four equivalent SbO7 trigonal bipyramids. There are four shorter (2.06 Å) and four longer (2.20 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing ONa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The dynamical state of RXCJ1230.7+3439: A multi-substructured merging galaxy cluster

We analyse the kinematical and dynamical state of the galaxy cluster RXCJ1230.7+3439 (RXCJ1230), at $z$ = 0.332 using 93 new spectroscopic redshifts of galaxies acquired at the Telescopio Nazionale Galileo and from SDSS DR16 public data. We study the density galaxy distribution retrieved from photometric SDSS multiband data and find that RXCJ1230 appears as a clearly isolated peak in the redshift space, with a global line-of-sight (LOS) velocity dispersion of $σ$ v = 1004 -122 +147 km s -1 . Several tests applied to the spatial and velocity distributions reveal that RXCJ1230 is a complex system with the presence of three subclusters, located to the southwest, east, and south with respect to the main body of the cluster, containing several bright galaxies (BGs) in their respective cores. Our analyses confirm that the three substructures are in a pre-merger phase, where the main interaction takes place with the southwest subclump, almost in the plane of the sky. We compute a velocity dispersion of $σ$ v ~ 1000 and $σ$ v ~ 800 km s -1 for the main cluster and the southwest substructure, respectively. The central main body and southwest substructure differ by ~870 km s -1 in the LOS velocity. From these data, we estimate a dynamical mass of $M$ 200 = 9.0 ± 1.5 × 1014 $M$ ⊙ and 4.4 ± 3.3 × 1014 $M$ ⊙ for the RXCJ1230 main body and southwest clump, respectively, which reveals that the cluster will undergo a merger characterised by a 2:1 mass ratio impact. We solve a two-body problem for this interaction and find that the most likely solution suggests that the merging axis lies ~17° from the plane of the sky and the subcluster will fully interact in ~0.3 Gyr. However, a slight excess in the X-ray temperature observed in the southwest clump confirms a certain degree of interaction already. The comparison between the dynamical masses and those derived from X-ray data reveals good agreement within errors (differences ~15%), which suggests that the innermost regions (< r 500 ) of the galaxy clumps are almost in hydrostatical equilibrium. In summary, RXCJ1230 is a young but also massive cluster in a pre-merging phase accreting other galaxy systems from its environment.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on NaCa2Mg2V3O12 by Materials Project

Ca2NaMg2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.60 Å) Na–O bond lengths. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.57 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Mg–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.73 Å) and two longer (1.76 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTb3(Mo2O7)2 by Materials Project

Tb3La(Mo2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.54 Å. La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with six equivalent MoO6 octahedra. There are two shorter (2.33 Å) and six longer (2.57 Å) La–O bond lengths. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mo–O bond lengths are 2.14 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.03 Å) and four longer (2.07 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tb3+ and one La3+ atom to form a mixture of edge and corner-sharing OLaTb3 tetrahedra. In the second O2- site, O2- is bonded to one Tb3+, one La3+, and two equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing OLaTbMo2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OTb2Mo2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(Cu3O4)2 by Materials Project

Ta(Cu3O4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ta–O bond lengths are 2.15 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the second Cu+1.83+ site, Cu+1.83+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the third Cu+1.83+ site, Cu+1.83+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the fourth Cu+1.83+ site, Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ta5+ and three Cu+1.83+ atoms to form a mixture of corner and edge-sharing OTaCu3 tetrahedra. In the second O2- site, O2- is bonded to one Ta5+ and three Cu+1.83+ atoms to form a mixture of corner and edge-sharing OTaCu3 tetrahedra. In the third O2- site, O2- is bonded to one Ta5+ and three Cu+1.83+ atoms to form a mixture of corner and edge-sharing OTaCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa3Li12(SiO4)4 by Materials Project

RbNa3Li12(SiO4)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 2.97 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.73 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Na1+, three Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, three Li1+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONa2Li3Si octahedra. The corner-sharing octahedral tilt angles are 66°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Mn2Sb3O14 by Materials Project

Nd3Mn2Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.63 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mn–O bond lengths are 2.20 Å. In the second Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent SbO6 octahedra. There are two shorter (2.05 Å) and six longer (2.66 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Mn2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing ONd2MnSb tetrahedra. In the second O2- site, O2- is bonded to three equivalent Nd3+ and one Mn2+ atom to form ONd3Mn tetrahedra that share corners with ten ONd3Mn tetrahedra and edges with three equivalent ONd2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Mn2+, and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Mn2Sb3O14 by Materials Project

Mn2Y3Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.60 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.19 Å. In the second Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent SbO6 octahedra. There are two shorter (2.09 Å) and six longer (2.59 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–59°. There is two shorter (1.96 Å) and four longer (2.02 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Mn2+ atom to form a mixture of corner and edge-sharing OY3Mn tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, one Mn2+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+, one Mn2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OY2MnSb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdZr9O20 by Materials Project

NdZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.53 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.53 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.52 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.62 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.58 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.50 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four ONdZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the twelfth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six ONdZr3 tetrahedra. In the thirteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the fourteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one Nd and three Zr atoms to form ONdZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five ONdZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the twentieth O site, O is bonded to one Nd and three Zr atoms to form a mixture of distorted corner and edge-sharing ONdZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.55 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.54 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.61 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.48 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.51 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.52 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the ninth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.47 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to four Zr atoms. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with four OLaZr3 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the twelfth O site, O is bonded to one La and three Zr atoms to form distorted OLaZr3 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with six OLaZr3 tetrahedra. In the thirteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the fourteenth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one La and three Zr atoms to form OLaZr3 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with fifteen OZr4 tetrahedra and edges with five OLaZr3 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one La and three Zr atoms to form a mixture of corner and edge-sharing OLaZr3 tetrahedra. In the twentieth O site, O is bonded to one La and three Zr atoms to form a mixture of distorted corner and edge-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗