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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y7Ta3O18 by Materials Project

Y7Ta3O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Y–O bond distances ranging from 2.21–2.54 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.64 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Y–O bond distances ranging from 2.21–2.47 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Y–O bond distances ranging from 2.21–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.62 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Y–O bond distances ranging from 2.22–2.55 Å. In the seventh Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.65 Å. In the eighth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.46 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with four YO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four YO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 2.00–2.18 Å. In the fourth Ta5+ site, Ta5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.01–2.40 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form OY3Ta tetrahedra that share corners with ten OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded to two Y3+ and two Ta5+ atoms to form distorted OY2Ta2 tetrahedra that share corners with seven OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY4 tetrahedra and edges with four OY3Ta tetrahedra. In the seventeenth O2- site, O2- is bonded to one Y3+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing OYTa3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCeO4 by Materials Project

TbCeO4 is Fluorite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.42 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.41 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.38 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are five shorter (2.35 Å) and three longer (2.36 Å) Ce–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnV2Ga2Co3 by Materials Project

V2MnCo3Ga2 is Tungsten-derived structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to two equivalent Mn and six equivalent Co atoms. Both V–Mn bond lengths are 2.49 Å. All V–Co bond lengths are 2.49 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.49 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.49 Å. Ga is bonded in a distorted body-centered cubic geometry to two equivalent Mn and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFeCoSb by Materials Project

CoFeVSb is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All V–Fe bond lengths are 2.60 Å. All V–Co bond lengths are 2.60 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.60 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Co–Sb bond lengths are 2.60 Å. Sb is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Cd3Au by Materials Project

Ca4AuCd3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms. All Ca–Au bond lengths are 3.24 Å. All Ca–Cd bond lengths are 3.34 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight Cd atoms. There are four shorter (3.29 Å) and four longer (3.30 Å) Ca–Cd bond lengths. Au is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a body-centered cubic geometry to eight Ca atoms. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoCuSn by Materials Project

CoCuMnSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Co, four equivalent Cu, and six equivalent Sn atoms. All Mn–Co bond lengths are 2.63 Å. All Mn–Cu bond lengths are 2.63 Å. All Mn–Sn bond lengths are 3.04 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Co–Sn bond lengths are 2.63 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn, four equivalent Co, and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAlFeCo by Materials Project

MnFeCoAl is Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All Mn–Fe bond lengths are 2.46 Å. All Mn–Co bond lengths are 2.46 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Fe–Al bond lengths are 2.46 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Co–Al bond lengths are 2.46 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeInCuAg by Materials Project

CeAgCuIn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Ag, four equivalent Cu, and six equivalent In atoms. All Ce–Ag bond lengths are 3.01 Å. All Ce–Cu bond lengths are 3.01 Å. All Ce–In bond lengths are 3.48 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Ag–In bond lengths are 3.01 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Cu–In bond lengths are 3.01 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Ce, four equivalent Ag, and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiCl4 by Materials Project

Cs3LiCl4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Cs–Cl bond lengths are 3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.51 Å) and four longer (3.52 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.67 Å) and four longer (3.69 Å) Cs–Cl bond lengths. Li1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.32 Å) and four longer (3.34 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to six Cs1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3ZnHg4 by Materials Project

Ti3Hg4Zn is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Hg atoms. All Ti–Hg bond lengths are 2.95 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms. All Ti–Hg bond lengths are 2.96 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Zn atoms. All Hg–Zn bond lengths are 2.94 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Ti atoms. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZr2U2O10 by Materials Project

U2ThZr2O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.43 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.51 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form OZr3U tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OZrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Th4+ and one Zr4+ atom to form OTh3Zr tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one U4+ and three equivalent Th4+ atoms to form OTh3U tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OTh3Zr tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZr3U tetrahedra. In the eighth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OU4 tetrahedra. In the ninth O2- site, O2- is bonded to one Th4+ and three equivalent Zr4+ atoms to form OThZr3 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3Zr tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeHfO4 by Materials Project

CeHfO4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.37 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.39 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.15–2.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFeCoSi by Materials Project

CoFeCrSi is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Si atoms. All Cr–Fe bond lengths are 2.43 Å. All Cr–Co bond lengths are 2.43 Å. All Cr–Si bond lengths are 2.80 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Si atoms. All Fe–Si bond lengths are 2.43 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Si atoms. All Co–Si bond lengths are 2.43 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent Cr, four equivalent Fe, and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ni3Ge2 by Materials Project

Fe3Ni3Ge2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Ni and four Ge atoms. There are four shorter (2.47 Å) and three longer (2.86 Å) Fe–Ni bond lengths. All Fe–Ge bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Ni and four Ge atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.86 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a body-centered cubic geometry to four Ni and four Ge atoms. There are three shorter (2.48 Å) and one longer (2.51 Å) Fe–Ni bond lengths. There are one shorter (2.47 Å) and three longer (2.49 Å) Fe–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to six Fe, four Ni, and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.48 Å) Ni–Ni bond lengths. There are three shorter (2.48 Å) and one longer (2.49 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Fe, one Ni, and six Ge atoms. There are three shorter (2.86 Å) and three longer (2.87 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 8-coordinate geometry to five Fe, three equivalent Ni, and six Ge atoms. There are three shorter (2.85 Å) and three longer (2.87 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to five Fe and nine Ni atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to seven Fe and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advanced EXAFS analysis techniques applied to the L -edges of the lanthanide oxides

The unique properties of the lanthanide (Ln) elements make them critical components of modern technologies, such as lasers, anti-corrosive films and catalysts. Thus, there is significant interest in establishing structure–property relationships for Ln-containing materials to advance these technologies. Extended X-ray absorption fine structure (EXAFS) is an excellent technique for this task considering its ability to determine the average local structure around the Ln atoms for both crystalline and amorphous materials. However, the limited availability of EXAFS reference spectra of the Ln oxides and challenges in the EXAFS analysis have hindered the application of this technique to these elements. The challenges include the limited k-range available for the analysis due to the superposition of L-edges on the EXAFS, multielectron excitations (MEEs) creating erroneous peaks in the EXAFS and the presence of inequivalent absorption sites. Herein, we removed MEEs to model the local atomic environment more accurately for light Ln oxides. Further, we investigated the use of cubic and non-cubic lattice expansion to minimize the fitting parameters needed and connect the fitting parameters to physically meaningful crystal parameters. The cubic expansion reduced the number of fitting parameters but resulted in a statistically worse fit. The non-cubic expansion resulted in a similar quality fit and showed non-isotropic expansion in the crystal lattice of Nd 2 O 3 . In total, the EXAFS spectra and the fits for the entire set of Ln oxides (excluding promethium) are included. The knowledge developed here can assist in the structural determination of a wide variety of Ln compounds and can further studies on their structure–property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Observations of phase changes in monoolein during high viscous injection

Serial crystallography of membrane proteins often employs high-viscosity injectors (HVIs) to deliver micrometre-sized crystals to the X-ray beam. Typically, the carrier medium is a lipidic cubic phase (LCP) media, which can also be used to nucleate and grow the crystals. However, despite the fact that the LCP is widely used with HVIs, the potential impact of the injection process on the LCP structure has not been reported and hence is not yet well understood. The self-assembled structure of the LCP can be affected by pressure, dehydration and temperature changes, all of which occur during continuous flow injection. These changes to the LCP structure may in turn impact the results of X-ray diffraction measurements from membrane protein crystals. To investigate the influence of HVIs on the structure of the LCP we conducted a study of the phase changes in monoolein/water and monoolein/buffer mixtures during continuous flow injection, at both atmospheric pressure and under vacuum. The reservoir pressure in the HVI was tracked to determine if there is any correlation with the phase behaviour of the LCP. The results indicated that, even though the reservoir pressure underwent (at times) significant variation, this did not appear to correlate with observed phase changes in the sample stream or correspond to shifts in the LCP lattice parameter. During vacuum injection, there was a three-way coexistence of the gyroid cubic phase, diamond cubic phase and lamellar phase. During injection at atmospheric pressure, the coexistence of a cubic phase and lamellar phase in the monoolein/water mixtures was also observed. The degree to which the lamellar phase is formed was found to be strongly dependent on the co-flowing gas conditions used to stabilize the LCP stream. A combination of laboratory-based optical polarization microscopy and simulation studies was used to investigate these observations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Structural Explanation of the Dielectric Enhancement of Barium Titanate Nanoparticles Grown under Hydrothermal Conditions

Abstract When synthesized under certain conditions, barium titanate (BaTiO 3 , BTO) nanoparticles are found to have the non‐thermodynamic cubic structure at room temperature. These particles also have a several‐fold enhanced dielectric constant, sometimes exceeding 6000, and are widely used in thin‐layer capacitors. A hydrothermal approach is used to synthesize BTO nanocrystals, which are characterized by a range of methods, including X‐ray Rietveld refinement and the Williamson–Hall approach, revealing the presence of significant inhomogeneous strain associated with the cubic phase. However, X‐ray pair distribution function measurements clearly show the local structure is lower symmetry than cubic. This apparent inconsistency is resolved by examining 3D Bragg coherent diffraction images of selected nanocrystals, which show the existence of ≈50 nm‐sized domains, which are interpreted as tetragonal twins, and yet cause the average crystalline structure to appear cubic. The ability of these twin boundaries to migrate under the influence of electric fields explains the dielectric anomaly for the nanocrystalline phase.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Flux Synthesis of A-site Disordered Perovskite La 0.5 M 0.5 TiO 3 (M$=$Li, Na, K) Nanorods Tailored for Solid Composite Electrolytes

Inorganic fillers play an important role in improving the ionic conductivity of solid composite electrolytes (SCEs) for Li-ion batteries. Among inorganic fillers, perovskite-type lithium lanthanum titanate (LLTO) stands out for its high bulk Li + conductivity on the order of 10 -3 S cm -1 at room temperature. According to a literature survey, the optimal LLTO filler should possess the following characteristics: i) a single-crystal structure to minimize grain boundaries; ii) a small particle size to increase the filler/polymer interface area; iii) a 1D morphology for efficient interface channels; and iv) cubic symmetry to facilitate rapid bulk Li + diffusion within the filler. However, the synthesis of single crystal, 1D LLTO nanomaterials with cubic symmetry is challenging. Herein, a flux strategy is developed to synthesize La 0.5 M 0.5 TiO 3 (LMTO, M$=$Li, Na, and K) single-crystal nanorods with an A-site-disordered, cubic perovskite phase. The flux media promotes the oriented growth of nanorods, prevents nanorods from sintering, and provides multiple alkali metal ion doping at M sites to stabilize the cubic phase. SCEs compositing the Li + -conducting LMTO nanorods as fillers and poly[vinylene carbonate- co -lithium sulfonyl(trifluoromethane sulfonyl)imide methacrylate] matrix exhibit more than twice the conductivity of the neat polymer electrolyte (30.6 vs 14.0 µS cm -1 at 303 K).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗