Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ga”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

How Deep and Hot was Earth's Magma Ocean? Combined Experimental Datasets for the Metal-silicate Partitioning of 11 Siderophile Elements - Ni, Co, Mo, W, P, Mn, V, Cr, Ga, Cu and Pd

Since approximately 1990 high pressure and temperature (PT) experiments on metal-silicate systems have showed that partition coefficients (D) for siderophile (iron-loving) elements are much different than those measured at low PT conditions. The high PT data have been used to argue for a magma ocean during growth of the early Earth. Initial conclusions were based on experiments and calculations for a small number of elements such as Ni and Co. However, for many elements only a limited number of experimental data were available then, and they only hinted at values of metal-silicate D's at high PT conditions. In the ensuing decades there have been hundreds of new experiments carried out and published on a wide range of siderophile elements. At the same time several different models have been advanced to explain the siderophile elements in the earth's mantle: a) intermediate depth magma ocean; 25-30 GPa, b) deep magma ocean; up to 50 GPa, and c) early reduced and later oxidized magma ocean. Some studies have drawn conclusions based on a small subset of siderophile elements, or a set of elements that provides little leverage on the big picture (like slightly siderophile elements), and no single study has attempted to quantitatively explain more than 5 elements at a time. The purpose of this abstract is to update the predictive expressions outlined by Righter et al. (1997) with new experimental data from the last decade, test the predictive ability of these expressions against independent datasets (there are more data now to do this properly), and to apply the resulting expressions to the siderophile element patterns in Earth's upper mantle. The predictive expressions have the form: lnD = alnfO2 + b/T + cP/T + d(1Xs) + e(1Xc) + SigmafiXi + g These expressions are guided by the thermodynamics of simple metal-oxide equilibria that control each element, include terms that mimic the activity coefficients of each element in the metal and silicate, and quantify the effect of variable oxygen fugacity. Preliminary results confirm that D(Ni) and D(Co) converge at pressures near 25-30 GPa and approximately 2200 K, and show that D(Pd) and D(Cu) become too low at the PT conditions of the deepest models. Furthermore, models which force fit V and Cr mantle concentrations by metal-silicate equilibrium overlook the fact that at early Earth mantle fO2, these elements will be more compatible in Mg-perovskite and (Fe,Mg)O than in metal. Thus an intermediate depth magma ocean, at 25-30 GPa, 2200 K, and at IW-2, can explain more mantle siderophile element concentrations than other models.

Righter, Kevin↗
NASA NTRS2015

Clays and Carbonates in a Groundwater-Fed 3.8 Ga Martian Lake: Insights to Subsurface Habitability on Mars

On Earth, the deep biosphere remains a largely unexplored, but clearly important carbon reservoir. Results from some uplifted central peaks in craters on Mars indicate that substantial carbon was also present at depth and might have helped sustain a deep biosphere. In fact, many factors relevant to deep biosphere habitability are more favorable on Mars than on Earth (e.g. porosity of the crust, geothermal gradient). Future exploration of Mars should include landing sites where materials have been exhumed from depth by meteor impact or basins where subsurface fluids have emerged, carrying clues to subsurface habitability. One of the most astrobiologically interesting sites on Mars McLaughlin Crater, a 93 km-diameter impact crater that formed approximately 4 b.y. ago. On the floor of the crater is a stratigraphic section of subhorizontal, layered sedimentary rocks with strong spectroscopic evidence for Fe-rich clay minerals and Mg-rich carbonates, which we interpret as ancient lacustrine deposits. The fluids that formed these materials likely originated in the subsurface, based on the paucity of channels leading into the crater basin and the fact that this is one of the deepest basins on Mars - a good candidate to have experienced upwelling of subsurface fluids. Therefore, the deposits within McLaughlin crater provide insight into subsurface processes on Mars. In this presentation, we will discuss the habitability of the martian subsurface as well as the geology of McLaughlin Crater and the possibility to detect biomarkers at that site with a future landed mission.

Michalski, Joseph↗
NASA NTRS2020

An evolutionary system of mineralogy. Part II: Interstellar and solar nebula primary condensation mineralogy (>4.565 Ga)

The evolutionary system of mineralogy relies on varied physical and chemical attributes, including trace elements, isotopes, solid and fluid inclusions, and other information-rich characteristics, to understand processes of mineral formation and to place natural condensed phases in the deep-time context of planetary evolution. Part I of this system reviewed the earliest refractory phases that condense at T > 1000 K within the turbulent expanding and cooling atmospheres of highly evolved stars. Part II considers the subsequent formation of primary crystalline and amorphous phases by condensation in three distinct mineral-forming environments, each of which increased mineralogical diversity and distribution prior to the accretion of planetesimals >4.5 billion years ago. (1) Interstellar molecular solids: Varied crystalline and amorphous molecular solids containing primarily H, C, O, and N are observed to condense in cold, dense molecular clouds in the interstellar medium (10 < T < 20 K; P < 10−13 atm). With the possible exception of some nanoscale organic condensates preserved in carbonaceous meteorites, the existence of these phases is documented primarily by telescopic observations of absorption and emission spectra of interstellar molecules in radio, microwave, or infrared wavelengths. (2) Nebular and circumstellar ice: Evidence from infrared observations and laboratory experiments suggest that cubic H2O (“cubic ice”) condenses as thin crystalline mantles on oxide and silicate dust grains in cool, distant nebular and circumstellar regions where T ~100 K. (3) Primary condensed phases of the inner solar nebula: The earliest phase of nebular mineralogy saw the formation of primary refractory minerals that solidified through high-temperature condensation (1100 < T < 1800 K; 10−6 < P < 10−2 atm) in the solar nebula more than 4.565 billion years ago. These earliest mineral phases originating in our solar system formed prior to the accretion of planetesimals and are preserved in calcium-aluminum-rich inclusions, ultra-refractory inclusions, and amoeboid olivine aggregates.

Shaunna M. Morrison↗
NASA NTRS2024

Evidence for a ~1 Ga Hypervelocity Impact Event Found in Northwest Greenland

There are likely many undiscovered impact structures on Earth, but several challenges prevent their detection, including possible concealment beneath large ice sheets. In recent years, geophysical, geochemical, and microphysical evidence has mounted for a ca. 58 Ma impact structure under the Hiawatha Glacier, northwest Greenland. Here, we report evidence for a second, much older hypervelocity impact event in this region, recorded in an impact melt rock sample collected from a glaciofluvial deposit in Inglefield Land. Secondary ion mass spectrometry U-Pb analyses of shock metamorphosed zircon grains yielded a previously unrecorded, Proterozoic best estimate impact age of 1039 ± 16 Ma (mean square of weighted deviates = 2.9). Based on Archean−Proterozoic target rock U-Pb ages obtained from unshocked zircon grains and the location of the melt rock sample along the ice margin, we suggest this sample was derived from a hypervelocity impact structure farther inland, concealed by the Greenland Ice Sheet. This study demonstrates the ability to uncover new impact events in some of the most inaccessible areas on Earth and the possibility of sampling multiple impact structures from one location when examining ex situ material. Our results have implications for current and future Martian and lunar returned samples that demonstrably bear complex impact histories.

William R. Hyde↗
DOE OSTI2020

Materials Data on Ga31Mo6 by Materials Project

Mo6Ga31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.56–2.78 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.58–2.75 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.82 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.74 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.79 Å. In the sixth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.97 Å. There are thirty-three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–3.02 Å. In the second Ga site, Ga is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.82 Å. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the fourth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the fifth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.86 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. The Ga–Ga bond length is 2.86 Å. In the eighth Ga site, Ga is bonded in a distorted linear geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.93 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo atoms. In the eleventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.82 Å. In the twelfth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.98 Å. In the thirteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.70 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the fourteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.99 Å. In the fifteenth Ga site, Ga is bonded in a distorted linear geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.80 Å. In the sixteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the seventeenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.86 Å. In the eighteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. The Ga–Ga bond length is 2.82 Å. In the nineteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.80 Å. In the twentieth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.04 Å. In the twenty-first Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. In the twenty-second Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the twenty-third Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Ga–Ga bond lengths. In the twenty-fourth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. In the twenty-fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the twenty-sixth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.84 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the twenty-seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. The Ga–Ga bond length is 2.80 Å. In the twenty-eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. In the twenty-ninth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and three Ga atoms. In the thirtieth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the thirty-first Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and four Ga atoms. In the thirty-second Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the thirty-third Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga41N11O45 by Materials Project

Ga41N11O45 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirty-four inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.92–1.97 Å. In the second Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are three shorter (2.03 Å) and two longer (2.08 Å) Ga–O bond lengths. In the third Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 1.97–2.14 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–O bond distances ranging from 1.83–2.08 Å. In the fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaNO3 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.13 Å. In the sixth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with three GaNO5 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.11 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Ga–O bond distances ranging from 1.82–2.04 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to one N and five O atoms. The Ga–N bond length is 1.95 Å. There are a spread of Ga–O bond distances ranging from 1.86–2.42 Å. In the ninth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.97 Å. There are a spread of Ga–O bond distances ranging from 1.99–2.11 Å. In the tenth Ga site, Ga is bonded to one N and three O atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. The Ga–N bond length is 1.94 Å. There is one shorter (1.81 Å) and two longer (1.96 Å) Ga–O bond length. In the eleventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.90–1.94 Å. In the twelfth Ga site, Ga is bonded to one N and five O atoms to form distorted GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 1.89–2.29 Å. In the thirteenth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.04–2.13 Å. In the fourteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the fifteenth Ga site, Ga is bonded to one N and three O atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. The Ga–N bond length is 1.88 Å. There is two shorter (1.85 Å) and one longer (2.04 Å) Ga–O bond length. In the sixteenth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.09 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.93 Å) and one longer (1.95 Å) Ga–O bond length. In the eighteenth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.95 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the nineteenth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.04–2.13 Å. In the twentieth Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. Both Ga–N bond lengths are 1.91 Å. Both Ga–O bond lengths are 1.97 Å. In the twenty-first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.93 Å) and two longer (1.94 Å) Ga–O bond length. In the twenty-second Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the twenty-third Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are four shorter (2.06 Å) and one longer (2.07 Å) Ga–O bond lengths. In the twenty-fourth Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ga–N bond length. Both Ga–O bond lengths are 1.95 Å. In the twenty-fifth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.13 Å. In the twenty-sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.93 Å) and two longer (1.94 Å) Ga–O bond length. In the twenty-seventh Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the twenty-eighth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are two shorter (2.06 Å) and three longer (2.07 Å) Ga–O bond lengths. In the twenty-ninth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.12 Å. In the thirtieth Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ga–N bond length. Both Ga–O bond lengths are 1.95 Å. In the thirty-first Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the thirty-second Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are three shorter (2.06 Å) and two longer (2.07 Å) Ga–O bond lengths. In the thirty-third Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ga–N bond length. Both Ga–O bond lengths are 1.95 Å. In the thirty-fourth Ga site, Ga is bonded to one N and three O atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. The Ga–N bond length is 1.87 Å. There is one shorter (1.91 Å) and two longer (1.92 Å) Ga–O bond length. There are eleven inequivalent N sites. In the first N site, N is bonded to four Ga atoms to form NGa4 tetrahedra that share corners with two equivalent OGa4 tetrahedra. In the second N site, N is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the third N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share corners with two equivalent OGa4 tetrahedra, corners with three OGa4 trigonal pyramids, and an edgeedge with one OGa4 trigonal pyramid. In the fourth N site, N is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the fifth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid and corners with nine OGa4 trigonal pyramids. In the sixth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the seventh N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the eighth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the ninth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the tenth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the eleventh N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share corners with six OGa4 trigonal pyramids and an edgeedge with one NGa4 trigonal pyramid. There are thirty-one inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the second O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids, corners with five NGa4 trigonal pyramids, and edges with three OGa4 trigonal pyramids. In the third O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids, corners with five NGa4 trigonal pyramids, and edges with three OGa4 trigonal pyramids. In the fourth O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that sha

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr23Ga26Fe3 by Materials Project

Cr23Fe3Ga26 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to three Cr, two Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.74–2.81 Å. Both Cr–Fe bond lengths are 2.57 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.55–2.84 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.70 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.71 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.73 Å. In the fifth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.82 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the sixth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.56–2.83 Å. The Cr–Fe bond length is 2.61 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the seventh Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.52 Å) and one longer (2.80 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.61–2.71 Å. In the eighth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.80 Å. There are a spread of Cr–Ga bond distances ranging from 2.59–2.71 Å. In the ninth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.73 Å. In the tenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.74 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.73 Å. In the eleventh Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. Both Cr–Cr bond lengths are 2.54 Å. The Cr–Fe bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.69 Å. In the twelfth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.53 Å) and one longer (2.79 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.58–2.72 Å. In the thirteenth Cr site, Cr is bonded to four Cr, two Fe, and six Ga atoms to form CrCr4Ga6Fe2 cuboctahedra that share faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.44–2.58 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Fe bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.62–2.64 Å. In the fourteenth Cr site, Cr is bonded to five Cr, one Fe, and six Ga atoms to form CrCr5Ga6Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.47–2.55 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.62–2.65 Å. In the fifteenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Cr bond length is 2.75 Å. The Cr–Fe bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.73 Å. In the sixteenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, two Fe, and six Ga atoms. Both Cr–Fe bond lengths are 2.73 Å. There are a spread of Cr–Ga bond distances ranging from 2.50–2.71 Å. In the seventeenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.71 Å. In the eighteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.72 Å. In the nineteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.54–2.72 Å. In the twentieth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.70 Å. In the twenty-first Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.72 Å. In the twenty-second Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.72 Å. In the twenty-third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.71 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Fe–Fe bond length is 2.69 Å. There are a spread of Fe–Ga bond distances ranging from 2.47–2.71 Å. In the second Fe site, Fe is bonded to six Cr and six Ga atoms to form distorted FeCr6Ga6 cuboctahedra that share a faceface with one CrCr5Ga6Fe cuboctahedra and a faceface with one GaCr11Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.48–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.47–2.69 Å. There are twenty-six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.01 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–3.03 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Cr, two Fe, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. Both Ga–Ga bond lengths are 3.01 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the thirteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fourteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fifteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the sixteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the seventeenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the eighteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the nineteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-first Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-second Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the twenty-third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the twenty-fourth Ga site, Ga is bonded in a 11-coordinate geometry to six Cr and one Ga atom. In the twenty-fifth Ga site, Ga is bonded to eleven Cr and one Fe atom to form GaCr11Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two CrCr4Ga6Fe2 cuboctahedra. In the twenty-sixth Ga site, Ga is bonded to ten Cr and two Fe atoms to form GaCr10Fe2 cuboctahedra that share faces with two CrCr4Ga6Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Ga42O67 by Materials Project

Na8Ga42O67 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.12–2.24 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.89 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the fourth Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Na–O bond distances ranging from 2.18–2.23 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.05–2.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.97 Å. In the eighth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.19 Å. There are forty-two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.34 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.21 Å. In the fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.21 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Ga–O bond distances ranging from 1.87–1.98 Å. In the sixth Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.84 Å. In the seventh Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.85 Å. In the eighth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.05 Å. In the ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the tenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.14 Å. In the eleventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ga–O bond length. In the thirteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.12 Å. In the fourteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.22 Å. In the fifteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.13 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the eighteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.14 Å. In the nineteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the twentieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.23 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the twenty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ga–O bond distances ranging from 1.89–1.92 Å. In the twenty-third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.81–1.95 Å. In the twenty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the twenty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. In the twenty-sixth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the twenty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twenty-eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.81–1.91 Å. In the twenty-ninth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.42 Å. In the thirtieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.26 Å. In the thirty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.31 Å. In the thirty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ga–O bond distances ranging from 1.89–2.01 Å. In the thirty-third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.23 Å. In the thirty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.21 Å. In the thirty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the thirty-sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ga–O bond distances ranging from 1.81–1.90 Å. In the thirty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Ga–O bond distances ranging from 1.78–1.96 Å. In the thirty-eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ga–O bond length. In the thirty-ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the fortieth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.33 Å. In the forty-first Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ga21Ni10 by Materials Project

Ho4Ni10Ga21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to four Ni and nine Ga atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Ho–Ni bond lengths. There are a spread of Ho–Ga bond distances ranging from 2.88–3.21 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.98–3.14 Å. There are a spread of Ho–Ga bond distances ranging from 2.86–3.40 Å. In the third Ho site, Ho is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.98–3.15 Å. There are a spread of Ho–Ga bond distances ranging from 2.86–3.41 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Ho–Ni bond distances ranging from 3.11–3.15 Å. There are a spread of Ho–Ga bond distances ranging from 2.89–3.20 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.72 Å. There are a spread of Ni–Ga bond distances ranging from 2.38–2.57 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.61 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.60 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.74 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.56 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.70 Å. In the sixth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.62 Å. In the seventh Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.62 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.71 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.55 Å. In the tenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.39–2.57 Å. There are twenty-one inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, three Ni, and two equivalent Ga atoms. There are one shorter (2.91 Å) and one longer (2.92 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to one Ho, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.89 Å. In the third Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Ho, three Ni, and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, three Ni, and one Ga atom. The Ga–Ga bond length is 2.68 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.82–2.93 Å. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.82–2.93 Å. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Ho, three Ni, and two Ga atoms. There are one shorter (2.66 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, four Ni, and five Ga atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.94 Å. In the tenth Ga site, Ga is bonded in a 10-coordinate geometry to three Ho, three Ni, and four Ga atoms. In the eleventh Ga site, Ga is bonded in a 11-coordinate geometry to one Ho, four Ni, and six Ga atoms. The Ga–Ga bond length is 2.89 Å. In the twelfth Ga site, Ga is bonded in a 5-coordinate geometry to one Ho, five Ni, and two Ga atoms. In the thirteenth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho, four Ni, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourteenth Ga site, Ga is bonded in a 5-coordinate geometry to one Ho, five Ni, and two Ga atoms. In the fifteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Ni and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.93 Å. In the sixteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ho, three Ni, and one Ga atom. In the seventeenth Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, three Ni, and two equivalent Ga atoms. In the eighteenth Ga site, Ga is bonded in a 12-coordinate geometry to three Ho and three Ni atoms. In the nineteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ho, three Ni, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, four Ni, and five Ga atoms. In the twenty-first Ga site, Ga is bonded in a 10-coordinate geometry to three Ho, three Ni, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗