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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdYFe14B by Materials Project

NdYFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Y, sixteen Fe, and two equivalent B atoms. Both Nd–Y bond lengths are 3.75 Å. There are a spread of Nd–Fe bond distances ranging from 3.04–3.23 Å. Both Nd–B bond lengths are 3.30 Å. Y is bonded in a 1-coordinate geometry to two equivalent Nd, one Y, sixteen Fe, and one B atom. The Y–Y bond length is 3.59 Å. There are a spread of Y–Fe bond distances ranging from 3.04–3.37 Å. The Y–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.79 Å. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.52 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Nd, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–B bond length is 2.09 Å. In the fourth Fe site, Fe is bonded to one Nd, two equivalent Y, and nine Fe atoms to form distorted FeNdY2Fe9 cuboctahedra that share corners with fourteen FeNdY2Fe9 cuboctahedra, edges with three FeNdYFe10 cuboctahedra, and faces with twelve FeNdY2Fe9 cuboctahedra. There are two shorter (2.38 Å) and one longer (2.41 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Nd, one Y, and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNdYFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.55 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeNd2Y2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Nd, one Y, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7(O2F3)3 by Materials Project

Y7O6F9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are a spread of Y–F bond distances ranging from 2.30–2.52 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.38 Å. There are a spread of Y–F bond distances ranging from 2.30–2.53 Å. In the third Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are two shorter (2.22 Å) and one longer (2.35 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.29–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.37 Å. There are a spread of Y–F bond distances ranging from 2.29–2.44 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.24–2.49 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. There are a spread of Y–F bond distances ranging from 2.30–2.86 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.35 Å. There are a spread of Y–F bond distances ranging from 2.30–2.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the eighth F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to four Y3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg5 by Materials Project

Mg5Y crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with six equivalent YY2Mg10 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.49 Å. Both Mg–Y bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with two equivalent YY2Mg10 cuboctahedra, edges with sixteen MgY2Mg10 cuboctahedra, faces with five equivalent YY2Mg10 cuboctahedra, and faces with fifteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.31 Å. There are two shorter (3.36 Å) and one longer (3.38 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. Both Mg–Y bond lengths are 3.36 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Y atom to form MgYMg11 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. There are two shorter (3.22 Å) and two longer (3.24 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.25 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Y bond lengths are 3.30 Å. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. Both Y–Y bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Sc5Si6 by Materials Project

Y5Sc5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.87–3.26 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.87–3.27 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.25 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.91–3.00 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.25 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Y and five Sc atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Y and five Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Y and six Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Reactive Nitrogen and its Correlation with O3 and CO Over the Pacific in Winter and Early Spring

Measurements of NO, NO(y), O3, and CO were made during NASA's Global Tropospheric Experiment/Pacific Exploratory Mission-West B (GTE/PEM-West B) carried out over the western Pacific in February and March 1994. NO(x) was calculated from NO using a photostationary state model ((NO(x)(sub mc)). Correlations between these species are presented, and some insights into the sources of NO(x) and NO(y) are described. The boundaries between the lower, middle, and upper troposphere have been defined at potential temperatures of 311 K and 328 K, which correspond to the geometric altitudes of about 5 and 9 km at 30degN. Enhancements in the mixing ratios of NO(y) and CO were observed in the lower and middle troposphere. A positive correlation was found between these two species suggesting that the high NO(y) values were due to anthropogenic emissions over the continental surface. On the other hand, O3 increased little with increase in CO. As a result, NO(y)/O3 ratios were higher in air more influenced by pollution. NO(y), values in 55 and 28% of the air masses sampled in the lower and middle troposphere, respectively, were higher than the clean free tropospheric NO(y)-O3 range when O3 values simultaneously observed were used. High (NOx)mc/NOy ratios between 0.15 and 0.3 were found in the boundary layer with relatively low mixing ratios of CO and NOy during the three flights. These air masses were transported from a higher altitude (approximately 5 km) and a higher latitude (approximately 50degN) within a few days. The peroxyacetyl nitrate (PAN)/NO(y) ratios were generally high (approximately 0.4) in these air masses, and the thermal decomposition of PAN was a probable source of NO(x). In the middle troposphere the (NO(x))mc mixing ratio did not generally increase with NO(y) or CO, suggesting that the transport of air masses affected by anthropogenic emissions did not increase the NO(x) level significantly. In the upper troposphere, very minor effects from the continental surface sources were seen in the CO mixing ratio. By contrast, NO(y) values in 33% of the air masses were higher than those expected when stratospheric air intrusion is assumed to be a single source of NO(y) based on NO(y)-O3 correlation analyses. This result suggests significant free tropospheric NO(y) sources, namely exhaust from the aircraft and NO production by lightning activity. In fact, spikes in the (NO(x))(sub m)c mixing ratios were observed near the aircraft corridor south of Tokyo at an altitude of 10 km. These two free tropospheric NO(x) sources were considered to be important in determining the levels of the upper tropospheric NO(x) and NO(y) during PEM-West B.

Koike, M.↗
DOE OSTI2023

Crystallographic Study of Product Phases of Carbothermic Reduction and Nitridation of Hafnium Dioxide

Details of the carbothermic reduction/nitridation to synthesize hafnium nitride (HfN) and hafnium carbide (HfC) are scarce in the literature. Therefore, this current study was carried out to evaluate two pathways for synthesizing these two refractory materials: direct nitridation and carbothermic reduction/nitridation. Two mixtures of hafnium dioxide and carbon with C/HfO 2 molar ratios of 2.15 and 3.1 were nitridized directly using flowing nitrogen gas at elevated temperatures (1300–1700 °C). The 3.1 C/HfO 2 molar ratio mixture was also carbothermically reduced under flowing argon gas to synthesize HfC, which was converted into HfN by introducing a nitridation step under both N 2(g ) and N 2(g) -10% H 2(g) . X-ray diffraction results showed the formation of HfN at 1300 and 1400 °C and HfC 1–y N y at ≥1400 °C under direct nitridation of samples using a C/HfO 2 molar ratio of 2.15. These phase analysis data together with lower lattice strain and greater crystallite sizes of HfC 1–y N y that formed at higher temperatures suggested that the HfC 1–y N y phase is preferred over HfN at those temperatures. Carbothermic reduction of 3.1 C/HfO 2 molar ratio samples under an inert atmosphere produced single-phased HfC with no significant levels of dissolved oxygen. In conclusion, carbothermic reduction nitridation made two phases of different carbon levels (HfC 1–y N y and HfC 1–y 'N y ', where y' < y), while direct nitridation produced a single HfC 1–y N y phase under both N 2 and N 2 -10% H 2 cover gas environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

The dynamic contributions of the otolith organs to human ocular torsion

We measured human ocular torsion (OT) monocularly (using video) and binocularly (using search coils) while sinusoidally accelerating (0.7 g) five human subjects along an earth-horizontal axis at five frequencies (0.35, 0.4, 0.5, 0.75, and 1.0 Hz). The compensatory nature of OT was investigated by changing the relative orientation of the dynamic (linear acceleration) and static (gravitational) cues. Four subject orientations were investigated: (1) Y-upright-acceleration along the interaural (y) axis while upright; (2) Y-supine-acceleration along the y-axis while supine; (3) Z-RED-acceleration along the dorsoventral (z) axis with right ear down; (4) Z-supine-acceleration along the z-axis while supine. Linear acceleration in the Y-upright, Y-supine and Z-RED orientations elicited conjugate OT. The smaller response in the Z-supine orientation appeared disconjugate. The amplitude of the response decreased and the phase lag increased with increasing frequency for each orientation. This frequency dependence does not match the frequency response of the regular or irregular afferent otolith neurons; therefore the response dynamics cannot be explained by simple peripheral mechanisms. The Y-upright responses were larger than the Y-supine responses (P < 0.05). This difference indicates that OT must be more complicated than a simple low-pass filtered response to interaural shear force, since the dynamic shear force along the interaural axis was identical in these two orientations. The Y-supine responses were, in turn, larger than the Z-RED responses (P < 0.01). Interestingly, the vector sum of the Y-supine responses plus Z-RED responses was not significantly different (P = 0.99) from the Y-upright responses. This suggests that, in this frequency range, the conjugate OT response during Y-upright stimulation might be composed of two components: (1) a response to shear force along the y-axis (as in Y-supine stimulation), and (2) a response to roll tilt of gravitoinertial force (as in Z-RED stimulation).

NASA Discipline Neuroscience↗
NASA NTRS2010

Ballistics Model for Particles on a Horizontal Plane in a Vacuum Propelled by a Vertically Impinging Gas Jet

A simple trajectory model has been developed and is presented. The particle trajectory path is estimated by computing the vertical position as a function of the horizontal position using a constant horizontal velocity and a vertical acceleration approximated as a power law. The vertical particle position is then found by solving the differential equation of motion using a double integral of vertical acceleration divided by the square of the horizontal velocity, integrated over the horizontal position. The input parameters are: x(sub 0) and y(sub 0), the initial particle starting point; the derivative of the trajectory at x(sub 0) and y(sub 0), s(sub 0) = s(x(sub 0))= dx(y)/dy conditional expectation y = y((sub 0); and b where bx(sub 0)/y(sub 0) is the final trajectory angle before gravity pulls the particle down. The final parameter v(sub 0) is an approximation to a constant horizontal velocity. This model is time independent, providing vertical position x as a function of horizontal distance y: x(y) = (x(sub 0) + s(sub 0) (y-y(sub 0))) + bx(sub 0) -(s(sub 0)y(sub 0) ((y - y(sub 0)/y(sub 0) - ln((y/y(sub 0)))-((g(y-y(sub 0)(exp 2))/ 2((v(sub 0)(exp 2). The first term on the right in the above equation is due to simple ballistics and a spherically expanding gas so that the trajectory is a straight line intersecting (0,0), which is the point at the center of the gas impingement on the surface. The second term on the right is due to vertical acceleration, which may be positive or negative. The last term on the right is the gravity term, which for a particle with velocities less than escape velocity will eventually bring the particle back to the ground. The parameters b, s(sub 0), and in some cases v(sub 0), are taken from an interpolation of similar parameters determined from a CFD simulation matrix, coupled with complete particle trajectory simulations.

Lane, J. E.↗
DOE OSTI2020

Materials Data on Y5Pt4 by Materials Project

Y5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six Pt atoms to form distorted corner-sharing YPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Y–Pt bond distances ranging from 2.83–3.20 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Y–Pt bond distances ranging from 2.85–3.01 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Y–Pt bond distances ranging from 2.97–3.34 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Y and one Pt atom. The Pt–Pt bond length is 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to eight Y and one Pt atom. In the third Pt site, Pt is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3AlNi8 by Materials Project

Y3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to nine Ni and three equivalent Al atoms to form YAl3Ni9 cuboctahedra that share corners with nine NiY6Ni6 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent YAl3Ni9 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, and faces with three equivalent NiY3Al3Ni6 cuboctahedra. There are six shorter (2.64 Å) and three longer (2.92 Å) Y–Ni bond lengths. All Y–Al bond lengths are 2.92 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and one Al atom. There are a spread of Y–Ni bond distances ranging from 2.80–3.17 Å. The Y–Al bond length is 3.37 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Y and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.45–2.60 Å. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with six equivalent YAl3Ni9 cuboctahedra, corners with six equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with two equivalent NiY3Al3Ni6 cuboctahedra. In the third Ni site, Ni is bonded to three equivalent Y, six equivalent Ni, and three equivalent Al atoms to form NiY3Al3Ni6 cuboctahedra that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with three equivalent AlY5Ni3 hexagonal bipyramids, edges with six equivalent NiY3Al3Ni6 cuboctahedra, edges with three equivalent AlY5Ni3 hexagonal bipyramids, faces with two equivalent NiY6Ni6 cuboctahedra, and faces with three equivalent YAl3Ni9 cuboctahedra. All Ni–Al bond lengths are 2.92 Å. Al is bonded to five Y and three equivalent Ni atoms to form distorted AlY5Ni3 hexagonal bipyramids that share corners with three equivalent YAl3Ni9 cuboctahedra, corners with nine NiY6Ni6 cuboctahedra, edges with three equivalent YAl3Ni9 cuboctahedra, edges with three equivalent NiY3Al3Ni6 cuboctahedra, and edges with six equivalent AlY5Ni3 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Ge4 by Materials Project

Y5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six Ge atoms to form corner-sharing YGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Y–Ge bond distances ranging from 2.97–3.12 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.88–3.05 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.99–3.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Si3Os)4 by Materials Project

Y3(OsSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.00–3.24 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to six Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.15 Å) and four longer (3.22 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.04–3.11 Å. There are twelve inequivalent Os+0.25- sites. In the first Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the second Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the third Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the fourth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the fifth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the sixth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the seventh Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the eighth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the ninth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the tenth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the eleventh Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the twelfth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. There are seven inequivalent Si+0.67- sites. In the first Si+0.67- site, Si+0.67- is bonded in a 1-coordinate geometry to four equivalent Y3+, one Os+0.25-, and four Si+0.67- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. The Si–Os bond length is 2.37 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the third Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fourth Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fifth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Si–Si bond lengths. In the sixth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. In the seventh Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Si–Y bond lengths. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg24 by Materials Project

Mg24Y5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.43 Å. There are a spread of Mg–Y bond distances ranging from 3.48–3.56 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Y atoms. There are two shorter (3.32 Å) and four longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.24 Å) and one longer (3.65 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom. The Y–Y bond length is 3.67 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4CI5 by Materials Project

Y4CI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to one C and five I atoms. The Y–C bond length is 2.40 Å. There are a spread of Y–I bond distances ranging from 3.06–3.88 Å. In the second Y site, Y is bonded to two equivalent C and four I atoms to form a mixture of distorted edge and corner-sharing YC2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–C bond lengths are 2.57 Å. There are a spread of Y–I bond distances ranging from 3.13–3.33 Å. C is bonded to six Y atoms to form edge-sharing CY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYSn by Materials Project

LiYSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Y and four Sn atoms. There are a spread of Li–Y bond distances ranging from 3.09–3.49 Å. There are a spread of Li–Sn bond distances ranging from 2.71–3.16 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Y and four Sn atoms. There are three shorter (3.20 Å) and three longer (3.45 Å) Li–Y bond lengths. There are three shorter (2.74 Å) and one longer (2.99 Å) Li–Sn bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.18–3.39 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.36 Å) Y–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Y atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg13Cu5 by Materials Project

Y5Cu5Mg13 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Y5Cu5Mg13 sheets oriented in the (0, 1, 0) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.84 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded to four Cu atoms to form a mixture of distorted corner and edge-sharing MgCu4 tetrahedra. There are a spread of Mg–Cu bond distances ranging from 2.75–2.83 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.76 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.80 Å. In the seventh Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the eighth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.80 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.97 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.97 Å) and four longer (2.99 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11(Ni10C)6 by Materials Project

Y11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–2.99 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to twenty Ni and two equivalent C atoms. There are a spread of Y–Ni bond distances ranging from 2.88–3.28 Å. Both Y–C bond lengths are 2.64 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Y and one C atom. The Ni–C bond length is 1.83 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Y and twelve Ni atoms. There are four shorter (2.57 Å) and eight longer (2.63 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to three Y, five Ni, and one C atom. There are two shorter (2.44 Å) and two longer (2.51 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.88 Å. In the fourth Ni site, Ni is bonded to three Y and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiY3Ni9 cuboctahedra. There are one shorter (2.30 Å) and two longer (2.38 Å) Ni–Ni bond lengths. C is bonded in a 5-coordinate geometry to one Y and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGe2Ir by Materials Project

YIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are four shorter (3.25 Å) and two longer (3.28 Å) Y–Ir bond lengths. There are a spread of Y–Ge bond distances ranging from 2.96–3.50 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Y–Ir bond lengths are 3.19 Å. There are a spread of Y–Ge bond distances ranging from 3.27–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Y and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗