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NASA NTRS1990

Lunar meteorite Yamato-86032 - Mineralogical, petrological, and geochemical studies

Yamato-86032 is a shock-lithified anorthositic fragmental breccia. It consists mainly of highly feldspathic meta-breccias and meta-meltrocks and possibly contains a small contribution from mare lithologies, but there is no indication of a KREEP component. In many respects Y-86032 is similar to the previously described lunar meteorites Y-82192/3, but there are some notable differences. We have analyzed about 40 major and trace elements in bulk matrix, impact melt, and clast samples from two chips of Y-86032. The abundances of most lithophile and incompatible elements are lower in Y-86032 than in Y-82192 (which contains very low abundances compared to normal lunar highland rocks). The REE abundances are comparable to those of Y-82192. The elements Sc, Cr, Mn, Fe and Co have significantly lower abundances than in Y-82192, and the siderophile element pattern is also different. Since cosmic ray exposure data indicate pairing of Y-86032 with Y-82192/3, the source region for these meteorites on the moon must have been fairly heterogeneous.

Koeberl, Christian↗
NASA NTRS2001

An Overview of Modeling Middle Atmospheric Odd Nitrogen

Odd nitrogen (N, NO, NO2, NO3, N2O5, HNO3, HO2NO2, ClONO2, and BrONO2) constituents are important components in the control of middle atmospheric ozone. Several processes lead to the production of odd nitrogen (NO(sub y)) in the middle atmosphere (stratosphere and mesosphere) including the oxidation of nitrous oxide (N2O), lightning, downflux from the thermosphere, and energetic charged particles (e.g., galactic cosmic rays, solar proton events, and energetic electron precipitation). The dominant production mechanism of NO(sub y) in the stratosphere is N2O oxidation, although other processes contribute. Mesospheric NO(sub y) is influenced by N2O oxidation, downflux from the thermosphere, and energetic charged particles. NO(sub y) is destroyed in the middle atmosphere primarily via two processes: 1) dissociation of NO to form N and O followed by N + NO yielding N2 + O to reform even nitrogen; and 2) transport to the troposphere where HNO3 can be rapidly scavenged in water droplets and rained out of the atmosphere. There are fairly significant differences among global models that predict NO(sub y). NO(sub y) has a fairly long lifetime in the stratosphere (months to years), thus disparate transport in the models probably contributes to many of these differences. Satellite and aircraft measurement provide modeling tests of the various components of NO(sub y). Although some recent reaction rate measurements have led to improvements in model/measurement agreement, significant differences do remain. This presentation will provide an overview of several proposed sources and sinks of NO(sub y) and their regions of importance. Multi-dimensional modeling results for NO(sub y) and its components with comparisons to observations will also be presented.

Jackman, Charles H.↗
NASA NTRS2001

Band Anticrossing in Highly Mismatched Compound Semiconductor Alloys

Compound semiconductor alloys in which metallic anions are partially replaced with more electronegative isoelectronic atoms have recently attracted significant attention. Group IIIN(x)V(1-x), alloys with a small amount of the electronegative N substituting more metallic column V elements has been the most extensively studied class of such Highly Mismatched Alloys (HMAs). We have shown that many of the unusual properties of the IIIN(x),V(1-x) alloys can be well explained by the Band Anticrossing (BAC) model that describes the electronic structure in terms of an interaction between highly localized levels of substitutional N and the extended states of the host semiconductor matrix. Most recently the BAC model has been also used to explain similar modifications of the electronic band structure observed in Te-rich ZnS(x)Te(l-x) and ZnSe(Y)Te(1-y) alloys. To date studies of HMAs have been limited to materials with relatively small concentrations of highly electronegative atoms. Here we report investigations of the electronic structure of ZnSe(y)Te(1-y) alloys in the entire composition range, 0 less than or equal to y less than or equal to 1. The samples used in this study are bulk ZnSe(y)Te(1-y) crystals grown by either a modified Bridgman method or by physical vapor transport. Photomodulated reflection (PR) spectroscopy was used to measure the composition dependence of optical transitions from the valence band edge and from the spin-orbit split off band to the conduction band. The pressure dependence of the band gap was measured using optical absorption in a diamond anvil cell. We find that the energy of the spin-orbit split off valence band edge does not depend on composition and is located at about 3 eV below the conduction band edge of ZnSe. On the Te-rich side the pressure and the composition dependence of the optical transitions are well explained by the BAC model which describes the downward shift of the conduction band edge in terms of the interaction between localized Se states and the conduction band. On the other hand we show that the large band gap reduction observed on the Se-rich side of the alloy system is a result of an interaction between the localized Te level and the valence bands. This interaction leads to the formation of a Te-like valence band edge that strongly interacts with the light hole valence band. Calculations based on a modified k p model account for the reduction of the band gap and the large increase of the spin-orbit splitting observed in Se-rich ZnSe(y)Te(l-y) alloys. We will also discuss the importance of these new results for understanding of the electronic structure and band offsets in other highly mismatched alloy systems.

Yu, Kin Man↗
NASA NTRS2001

Band Anticrossing in Highly Mismatched Compound Semiconductor Alloys

Compound semiconductor alloys in which metallic anions are partially replaced with more electronegative isoelectronic atoms have recently attracted significant attention. Group IIIN(sub x)V(sub 1-x) alloys with a small amount of the electronegative N substituting more metallic column V elements has been the most extensively studied class of such Highly Mismatched Alloys (HMAs). We have shown that many of the unusual properties of the IIIN(sub x)V(sub 1-x) alloys can be well explained by the Band Anticrossing (BAC) model that describes the electronic structure in terms of an interaction between highly localized levels of substitutional N and the extended states of the host semiconductor matrix. Most recently the BAC model has been also used to explain similar modifications of the electronic band structure observed in Te-rich ZnS(sub x)Te(sub 1-x) and ZnSe(sub y)Te(sub 1-y) alloys. To date studies of HMAs have been limited to materials with relatively small concentrations of highly electronegative atoms. Here we report investigations of the electronic structure of ZnSe(sub y)Te(sub 1-y) alloys in the entire composition range, y between 0 and 1. The samples used in this study are bulk ZnSe(sub y)Te(sub 1-y) crystals grown by either a modified Bridgman method or by physical vapor transport. Photomodulated reflection (PR) spectroscopy was used to measure the composition dependence of optical transitions from the valence band edge and from the spin-orbit split off band to the conduction band. The pressure dependence of the band gap was measured using optical absorption in a diamond anvil cell. We find that the energy of the spin-orbit split off valence band edge does not depend on composition and is located at about 3 eV below the conduction band edge of ZnSe. On the Te-rich side the pressure and the composition dependence of the optical transitions are well explained by the BAC model which describes the downward shift of the conduction band edge in terms of the interaction between localized Se states and the conduction band. On the other hand we show that the large band gap reduction observed on the Se-rich side of the alloy system is a result of an interaction between the localized Te level and the valence bands. This interaction leads to the formation of a Te-like valence band edge that strongly interacts with the light hole valence band. Calculations based on a modified k(sup dot)p model account for the reduction of the band gap and the large increase of the spin-orbit splitting observed in Se-rich ZnSe(sub y)Te(sub 1-y) alloys. We will also discuss the importance of these new results for understanding of the electronic structure and band offsets in other highly mismatched alloy systems.

Yu, Kin Man↗
NASA NTRS2007

Lightning Charge Retrievals: Dimensional Reduction, LDAR Constraints, and a First Comparison with LIS Satellite Data

A "dimensional reduction" (DR) method is introduced for analyzing lightning field changes (DELTAEs) whereby the number of unknowns in a discrete two-charge model is reduced from the standard eight (x, y, z, Q, x', y', z', Q') to just four (x, y, z, Q). The four unknowns (x, y, z, Q) are found by performing a numerical minimization of a chi-square function. At each step of the minimization, an Overdetermined Fixed Matrix (OFM) method is used to immediately retrieve the best "residual source" (x', y', z', Q'), given the values of (x, y, z, Q). In this way, all 8 parameters (x, y, z, Q, x', y', z', Q') are found, yet a numerical search of only 4 parameters (x, y, z, Q) is required. The DR method has been used to analyze lightning-caused DeltaEs derived from multiple ground-based electric field measurements at the NASA Kennedy Space Center (KSC) and USAF Eastern Range (ER). The accuracy of the DR method has been assessed by comparing retrievals with data provided by the Lightning Detection And Ranging (LDAR) system at the KSC-ER, and from least squares error estimation theory, and the method is shown to be a useful "stand-alone" charge retrieval tool. Since more than one charge distribution describes a finite set of DELTAEs (i.e., solutions are non-unique), and since there can exist appreciable differences in the physical characteristics of these solutions, not all DR solutions are physically acceptable. Hence, an alternative and more accurate method of analysis is introduced that uses LDAR data to constrain the geometry of the charge solutions, thereby removing physically unacceptable retrievals. The charge solutions derived from this method are shown to compare well with independent satellite- and ground-based observations of lightning in several Florida storms.

Koshak, W. J.↗
NASA NTRS2007

Lightning Charge Retrievals: Dimensional Reduction, LDAR Constraints, and a First Comparison with LIS Satellite Data

A "dimensional reduction" ("DR") method is introduced for analyzing lightning field changes ((Delta)Es) whereby the number of unknowns in a discrete two-charge model is reduced from the standard eight (x, y, z, Q, x', y', z', Q') to just four (x, y, z, Q). The four unknowns (x, y, z, Q) are found by performing a numerical minimization of a chi-square function. At each step of the minimization, an overdetermined fixed matrix (OFM) method is used to immediately retrieve the best "residual source" (x', y', z', Q'), given the values of (x, y, z, Q). In this way, all eight parameters Ix. y, z, Q, x', y', z', Q') are found, yet a numerical search of only four parameters (x, y, z, Q) is required. The DR method has been used to analyze lightning-caused (Delta)Es derived from multiple ground-based electric field measurements at the NASA Kennedy Space Center (KSC) and U.S. Air Force Eastern Range (ER). The accuracy of the DR method has been assessed by comparing retrievals with data provided by the lightning detection and ranging (LDAR) system at the KSC-ER. and from least squares error estimation theory, and the method is shown to be a useful "stand alone" charge retrieval tool. Since more than one charge distribution describes a finite set of (Delta)Es (i.e., solutions are nonunique), and since there can be appreciable differences in the physical characteristics of these solutions, not all DR solutions are physically acceptable. Hence. an alternative and more accurate method of analysis is introduced that uses LDAR data to constrain the geometry of the charge solutions. thereby removing physically unacceptable retrievals. The charge solutions derived from this method are shown to compare well with independent satellite- and ground-based observations of lightning m several Florida storms.

Koshak, W. J.↗
DOE OSTI2020

Materials Data on Y2GeRh3 by Materials Project

Y2Rh3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to four equivalent Y, nine equivalent Rh, and three equivalent Ge atoms. There are one shorter (3.09 Å) and three longer (3.37 Å) Y–Y bond lengths. There are three shorter (2.93 Å) and six longer (3.21 Å) Y–Rh bond lengths. All Y–Ge bond lengths are 3.27 Å. Rh is bonded to six equivalent Y, four equivalent Rh, and two equivalent Ge atoms to form distorted RhY6Ge2Rh4 cuboctahedra that share corners with four equivalent GeY6Rh6 cuboctahedra, corners with fourteen equivalent RhY6Ge2Rh4 cuboctahedra, edges with six equivalent RhY6Ge2Rh4 cuboctahedra, faces with six equivalent GeY6Rh6 cuboctahedra, and faces with twelve equivalent RhY6Ge2Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.81 Å. Both Rh–Ge bond lengths are 2.57 Å. Ge is bonded to six equivalent Y and six equivalent Rh atoms to form distorted GeY6Rh6 cuboctahedra that share corners with six equivalent GeY6Rh6 cuboctahedra, corners with twelve equivalent RhY6Ge2Rh4 cuboctahedra, edges with six equivalent GeY6Rh6 cuboctahedra, and faces with eighteen equivalent RhY6Ge2Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al by Materials Project

AlY2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Y–Al bond distances ranging from 3.07–3.47 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Y–Al bond distances ranging from 3.16–3.57 Å. Al is bonded in a 10-coordinate geometry to ten Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Y atoms to form a mixture of corner, edge, and face-sharing MgY6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. All Mg–Y bond lengths are 3.56 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Y atoms to form a mixture of corner, edge, and face-sharing MgY6Mg6 cuboctahedra. There are two shorter (2.95 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are two shorter (3.53 Å) and four longer (3.54 Å) Mg–Y bond lengths. Y is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Y atoms. There are one shorter (3.65 Å) and three longer (3.72 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Ge3 by Materials Project

Y5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to five equivalent Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.93–3.47 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Y–Ge bond lengths are 3.08 Å. Ge is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Co2Sn)4 by Materials Project

Y3(Co2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eight Co and six Sn atoms. There are a spread of Y–Co bond distances ranging from 3.06–3.49 Å. There are a spread of Y–Sn bond distances ranging from 3.19–3.27 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, seven Co, and three equivalent Sn atoms to form a mixture of distorted corner and face-sharing CoY2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.61 Å. There are one shorter (2.64 Å) and two longer (2.67 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to nine Co and three equivalent Sn atoms to form face-sharing CoCo9Sn3 cuboctahedra. All Co–Co bond lengths are 2.49 Å. All Co–Sn bond lengths are 2.71 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to six equivalent Y and four Sn atoms. There are three shorter (2.50 Å) and one longer (2.78 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to four equivalent Y, four Co, and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.70–2.79 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and eight Co atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Y and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Si3 by Materials Project

Y5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Y–Si bond distances ranging from 2.92–3.44 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.05 Å. Si is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YB2Ir3 by Materials Project

YIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to two equivalent Y, twelve equivalent Ir, and six equivalent B atoms. Both Y–Y bond lengths are 3.15 Å. All Y–Ir bond lengths are 3.16 Å. All Y–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Y and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Y2O7 by Materials Project

Ce2Y2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.45 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 2.27–2.53 Å. In the third Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, corners with two YO6 octahedra, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ce–O bond distances ranging from 2.25–2.46 Å. In the fourth 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 2.25–2.70 Å. In the fifth Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.41 Å. In the sixth 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 2.29–2.45 Å. In the seventh 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 2.25–2.57 Å. In the eighth Ce4+ site, Ce4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.35 Å. 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 YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, and an edgeedge with one CeO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.30–2.53 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Y–O bond distances ranging from 2.25–2.34 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO7 hexagonal pyramids, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, and an edgeedge with one YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Y–O bond distances ranging from 2.24–2.34 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, and edges with two YO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Y–O bond distances ranging from 2.24–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one YO6 octahedra, edges with two YO7 hexagonal pyramids, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. In the seventh Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO6 octahedra, and an edgeedge with one CeO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Y–O bond distances ranging from 2.29–2.49 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.48 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OCe2Y2 tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OCeY3 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form OCeY3 tetrahedra that share corners with fourteen OCe2Y2 tetrahedra and edges with four OCeY3 tetrahedra. In the fifth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form OCe2Y2 tetrahedra that share corners with fourteen OCe2Y2 tetrahedra and edges with five OCeY3 tetrahedra. In the sixth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the seventh O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OCeY3 tetrahedra. In the eighth O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OCeY3 tetrahedra. In the ninth O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OCeY3 tetrahedra. In the tenth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form OCe2Y2 tetrahedra that share corners with twelve OCe2Y2 tetrahedra and edges with six OCe3Y tetrahedra. In the eleventh O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the twelfth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form a mixture of edge and corner-sharing OCeY3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the sixteenth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fourteen OCe2Y2 tetrahedra and edges with five OCe3Y tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OCe2Y2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the twentieth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe2Y2 tetrahedra and edges with five OCe3Y tetrahedra. In the twenty-second O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form OCe2Y2 tetrahedra that share corners with twelve OCe2Y2 tetrahedra and edges with six OCe3Y tetrahedra. In the twenty-third O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form OCe2Y2 tetrahedra that share corners with thirteen OCe2Y2 tetrahedra and edges with five OCe3Y tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Ce4+ and two Y3+ atoms to form distorted OCe2Y2 tetrahedra that share corners with twelve OCe2Y2 tetrahedra and edges with five OCe3Y tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YB2Ru3 by Materials Project

YRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to two equivalent Y, twelve equivalent Ru, and six equivalent B atoms. Both Y–Y bond lengths are 3.04 Å. All Y–Ru bond lengths are 3.15 Å. All Y–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Y and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2B5Pd14 by Materials Project

Y2Pd14B5 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to fourteen Pd and four equivalent B atoms. There are a spread of Y–Pd bond distances ranging from 2.78–3.43 Å. All Y–B bond lengths are 3.14 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to two equivalent Y and two equivalent B atoms. Both Pd–B bond lengths are 2.40 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent B atoms. Both Pd–B bond lengths are 2.19 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Y and two equivalent B atoms. Both Pd–B bond lengths are 2.21 Å. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Y and three B atoms. There are one shorter (2.20 Å) and two longer (2.37 Å) Pd–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a square co-planar geometry to four equivalent Pd atoms. In the second B site, B is bonded in a 7-coordinate geometry to two equivalent Y and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ge5Ir3 by Materials Project

Y2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Y–Ir bond distances ranging from 3.13–3.57 Å. There are a spread of Y–Ge bond distances ranging from 2.97–3.37 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Y and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.64 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Y and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.39–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to four equivalent Y, three Ir, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Sn3 by Materials Project

Sn3Y5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.09–3.57 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Y–Sn bond lengths are 3.22 Å. Sn is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗