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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er5In3 by Materials Project

Er5In3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent In atoms. All Er–In bond lengths are 3.22 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five equivalent In atoms. There are a spread of Er–In bond distances ranging from 3.09–3.55 Å. In is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTiFe11C by Materials Project

ErTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Er–Ti bond length is 3.16 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.29 Å. Both Er–C bond lengths are 2.42 Å. Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.94 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. The Fe–C bond length is 1.88 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form distorted FeEr2TiFe9 cuboctahedra that share corners with ten equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with four equivalent FeEr2TiFe9 cuboctahedra, faces with six equivalent FeEr2TiFe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.97 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with eight equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with eight equivalent FeEr2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe4Si9 by Materials Project

Er2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Er–Fe bond lengths are 3.18 Å. There are a spread of Er–Si bond distances ranging from 2.85–3.16 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Er and seven Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.46 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Er, four equivalent Fe, and six Si atoms. There are three shorter (2.50 Å) and three longer (2.66 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to one Er, four equivalent Fe, and six Si atoms. There are three shorter (2.65 Å) and three longer (2.66 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to three equivalent Er, three equivalent Fe, and four Si atoms. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Er, three equivalent Fe, and three equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six equivalent Fe and eight Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Au by Materials Project

Er2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Au atoms to form a mixture of edge and corner-sharing ErAu4 tetrahedra. There are a spread of Er–Au bond distances ranging from 2.89–3.01 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Er–Au bond distances ranging from 2.99–3.54 Å. Au is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Optical and microstructural studies of erbium-doped TiO 2 thin films on silicon, SrTiO 3 , and sapphire

Rare-earth ion doped oxide thin films integrated on silicon substrates provide a route toward scalable, chip-scale platforms for quantum coherent devices. Erbium-doped TiO 2 is an attractive candidate: the Er 3+ optical transition is compatible with C-band optical fiber communications, while TiO 2 is an insulating dielectric compatible with silicon process technology. Through structural and optical studies of Er-doped TiO 2 thin films grown via molecular beam deposition on silicon, SrTiO 3 , and sapphire substrates, we have explored the impact of polycrystallinity and microstructure on the optical properties of the Er emission. Comparing polycrystalline TiO 2 (rutile)/Si with single-crystalline TiO 2 (rutile)/r-sapphire and polycrystalline TiO 2 (anatase)/Si with single-crystalline TiO 2 (anatase)/SrTiO 3 , we observe that the inhomogeneous linewidth (Γ inh ) of the most prominent peak in the Er spectrum (the Y 1 –Z 1 transition, 1520 and 1533 nm in rutile and anatase TiO 2 ) is significantly narrower in the polycrystalline case. This implies a relative insensitivity to extended structural defects and grain boundaries in such films (as opposed to, e.g., point defects). We show that the growth of an undoped, underlying TiO 2 buffer on Si can reduce Γ inh by a factor of 4–5. Expectedly, Γ inh also reduces with decreasing Er concentrations: we observe a ∼2 order of magnitude reduction from ∼1000 ppm Er to ∼10 ppm Er. Γ inh then gets limited to a residual value of ∼5 GHz that is insensitive to further reduction in the Er concentration. Based upon the above results, we argue that the optical properties in these thin films are limited by the presence of high “grown-in” point defect concentrations.

Chemical elements↗
DOE OSTI2026

Meteorological and Soil Data from Ecohydrology Sensor Towers at Pump House and Snodgrass Mountain in East River Watershed, Colorado, 2019-2025

This data package includes hourly meteorological and soil sensor data at eight ecohydrology monitoring sites in East River Watershed, Colorado as part of the Watershed Function Scientific Focus Area (WFSFA) research led by Lawrence Berkeley National Lab (LBNL). Four field sites were located on the hillslope of East River (ER) near Pump House (PH) at Mount Crested Butte (ER-PHS1 to 4), and the other four are in the Snodgrass Mountain (SG) area (SG-EHS5 to 8). In terms of vegetation cover, three sites are in montane grasslands (ER-PHS1, ER-PHS2, and SG-EHS5), three are below evergreen conifer canopy (ER-PHS3, SG-EHS6, and SG-EHS7), and two are below deciduous aspen canopy (ER-PHS4 and SG-EHS8). The monitoring period began in October 2019 at the East River sites, in October 2020 at SG-EHS5 and SG-EHS6, and in October 2021 at SG-EHS7 and SG-EHS8. In September 2024, all four East River sites were fully retired. The four Snodgrass Mountain sites remain active. Each site is equipped with a comprehensive suite of meteorological sensors on a tripod and soil sensors that measure weather, energy fluxes, and soil variables. This data package includes measurements from ten different types of sensors and up to thirteen individual sensors per site, including (1) a weather station (measurement height ranges from 2.8~3.8 meters (m) above ground), (2) a quantum sensor for photosynthetic active radiation (PAR) (2.4~3.3m), (3) a net radiometer (1.7~2.1m), (4) an infrared radiometer (1.6~2.2m), (5) a sonic distance sensor (1.5~1.9m), (6) a soil carbon dioxide (CO2) flux chamber (0m), (7) a soil heat flux plate (-0.05m below ground), (8) a soil oxygen sensor (-0.3m), (9) a soil water potential sensor (-0.3m), and (10) soil water content sensors at 3~4 depths (-1.15 ~ -0.1m). A total of twenty-three variables is reported in this data package, including (1) atmospheric variables: air temperature (TA), atmospheric pressure (PA), vapor pressure (VP), and vapor pressure deficit (VPD), (2) precipitation variables: rain precipitation (P) and snow depth (D_SNOW), (3) energy fluxes variables: four-component net radiation (NETRAD) (shortwave/longwave incoming/outgoing radiation, SW_IN, SW_OUT, LW_IN, LW_OUT), photosynthetic photon flux density (PPFD), and soil heat flux (G), (4) soil variables: soil water content (SWC), soil water potential (SWP), soil temperature (TS), soil bulk electrical conductivity (COND_SOIL), and soil gaseous oxygen concentration (O2_SOIL), (5) wind variables: two-dimensional wind speed (WS), gust speed (WS_MAX), and wind direction (WD), and (6) surface variables: surface infrared temperature (T_CANOPY) and soil CO2 flux (CO2_SOIL). Please see the Methods section for data processing and QA/QC steps taken to generate the hourly datasets. The following files are included in this data package (notes on version: v{x}-{y}, where x is the metadata version, and y is the data version, when applicable): (1) “metadata_site_v{x}-{y}.csv” - a site metadata file that summarizes location information of all sites, including site ID, description, coordinates, timeframe, elevation, and vegetation cover, (2) “metadata_instrument_v{x}-{y}.csv” - an instrument metadata file that summarizes sensor information of all sites, including sensor manufacturer and model, measurement height, and sampling and averaging interval of all variables, (3) "data_{SITE_ID}_v{x}-{y}.csv" - eight data files that contain hourly data of each site indicated by {SITE_ID} in the filename, (4) “/figure/data_{SITE_ID}_v{x}-{y}.png" - eight figures that help visualize data of each site indicated by {SITE_ID} in the filename, (5) “/photo/*” - photos of each site indicated by {SITE_ID} in the filename, and (6) four file level metadata (flmd.csv) and data dictionary (*_dd.csv) files that summarize file, header, column, and variable information of all files. Notes: (1) Measurement height: Each variable name is followed by conventional positional qualifiers “H_V_R”, where H indicates the relative horizontal positions of that specific variable, V the vertical positions, and R the replicates. In this data package, only the vertical qualifier V varies, and V increases from the highest vertical position (V=1) to the lowest. Variables with the same qualifier are not necessarily measured by the same sensor, and the same variable with the same qualifier across different sites are not necessarily measured at the same height. Please refer to “metadata_instrument.csv” for the sensor information and measurement heights, and whether a variable is measured below the canopy. (2) Variable availability: Snow depth is not available at ER-PHS3 and SG-EHS7. SWC, soil temperature, and soil bulk EC at the deepest depth (<-1m) are not available at SG-EHS6 and SG-EHS7. The missing value code for numeric variables is -9999, except for SWP. For SWP, the missing value code is +9999, because SWP values are negative. (3) Sampling frequency: Please refer to “metadata_instrument.csv” for the increase of sampling frequency of some variables from 30-min to 1-min at ER-PHS1 to 4 in July 2020. (4) Sensors: While the methods of each sensor are not detailed, all sensors are commercially available, and their methods can be found in their manuals. Please refer to “metadata_instrument.csv” for the sensor manufacturer and model information. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2001

The Ca(2+) status of the endoplasmic reticulum is altered by induction of calreticulin expression in transgenic plants

To investigate the endoplasmic reticulum (ER) Ca(2+) stores in plant cells, we generated tobacco (Nicotiana tabacum; NT1) suspension cells and Arabidopsis plants with altered levels of calreticulin (CRT), an ER-localized Ca(2+)-binding protein. NT1 cells and Arabidopsis plants were transformed with a maize (Zea mays) CRT gene in both sense and antisense orientations under the control of an Arabidopsis heat shock promoter. ER-enriched membrane fractions from NT1 cells were used to examine how altered expression of CRT affects Ca(2+) uptake and release. We found that a 2.5-fold increase in CRT led to a 2-fold increase in ATP-dependent (45)Ca(2+) accumulation in the ER-enriched fraction compared with heat-shocked wild-type controls. Furthermore, after treatment with the Ca(2+) ionophore ionomycin, ER microsomes from NT1 cells overproducing CRT showed a 2-fold increase in the amount of (45)Ca(2+) released, and a 2- to 3-fold increase in the amount of (45)Ca(2+) retained compared with wild type. These data indicate that altering the production of CRT affects the ER Ca(2+) pool. In addition, CRT transgenic Arabidopsis plants were used to determine if altered CRT levels had any physiological effects. We found that the level of CRT in heat shock-induced CRT transgenic plants correlated positively with the retention of chlorophyll when the plants were transferred from Ca(2+)-containing medium to Ca(2+)-depleted medium. Together these data are consistent with the hypothesis that increasing CRT in the ER increases the ER Ca(2+) stores and thereby enhances the survival of plants grown in low Ca(2+) medium.

NASA Discipline Plant Biology↗
DOE OSTI2020

Materials Data on Er3Al3NiGe2 by Materials Project

Er3NiAl3Ge2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to one Ni, six equivalent Al, and four equivalent Ge atoms. The Er–Ni bond length is 2.79 Å. There are four shorter (3.19 Å) and two longer (3.27 Å) Er–Al bond lengths. All Er–Ge bond lengths are 2.95 Å. Ni is bonded in a distorted q6 geometry to three equivalent Er and six equivalent Al atoms. All Ni–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Er, two equivalent Ni, two equivalent Al, and two equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing AlEr6Al2Ni2Ge2 tetrahedra. Both Al–Al bond lengths are 2.73 Å. Both Al–Ge bond lengths are 2.73 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl4Ni by Materials Project

ErNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Er–Ni bond lengths are 3.16 Å. There are a spread of Er–Al bond distances ranging from 2.96–3.33 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Er and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.30–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three equivalent Er, one Ni, and four equivalent Al atoms. All Al–Al bond lengths are 2.85 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er, three equivalent Ni, and one Al atom. The Al–Al bond length is 2.91 Å. In the third Al site, Al is bonded in a distorted q6 geometry to four equivalent Er and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10Ti6O27 by Materials Project

Er10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Er–O bond distances ranging from 2.17–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.13–2.36 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.15–2.46 Å. In the fourth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.09–2.73 Å. In the fifth Er3+ site, Er3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Er–O bond distances ranging from 2.12–2.61 Å. In the sixth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.14–2.50 Å. In the seventh Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Er–O bond distances ranging from 2.18–2.38 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.26 Å. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.33 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one ErO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.89 Å) and two longer (2.06 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.52 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with two OEr3Ti tetrahedra, an edgeedge with one OEr3Ti tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with three OEr2Ti2 tetrahedra and edges with two OEr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with ten OEr4 tetrahedra and edges with two equivalent OEr2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with five OEr4 tetrahedra and edges with three OEr3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with three OEr4 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with six OEr2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with two equivalent OEr2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OEr3Ti tetrahedra. In the nineteenth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with six OEr2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with three OEr3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Mn3Ga2Si by Materials Project

Er3Mn3Ga2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.16 Å) and two longer (3.27 Å) Er–Mn bond lengths. All Er–Ga bond lengths are 2.89 Å. The Er–Si bond length is 2.86 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.68 Å. Both Mn–Ga bond lengths are 2.83 Å. Both Mn–Si bond lengths are 2.49 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Sb2O7 by Materials Project

Er2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.76 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.61 Å. In the fourth Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.75 Å. In the seventh Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.25–2.32 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.26–2.31 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form OEr3Sb tetrahedra that share corners with six OEr2Sb2 tetrahedra and edges with four OEr3Sb tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two equivalent Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with eight OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr3Sb tetrahedra and edges with three OEr2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(In2Co)2 by Materials Project

Er3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.70 Å) and one longer (3.06 Å) Er–Co bond lengths. There are a spread of Er–In bond distances ranging from 3.02–3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six equivalent Er and three equivalent In atoms. All Co–In bond lengths are 3.18 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Co–In bond lengths are 2.80 Å. There are two inequivalent In sites. In the first In site, In is bonded in a trigonal planar geometry to three equivalent Er and six equivalent In atoms. All In–In bond lengths are 3.28 Å. In the second In site, In is bonded in a 11-coordinate geometry to six equivalent Er, three Co, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn4(FeSn3)2 by Materials Project

ErMn4(FeSn3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Er is bonded to four equivalent Fe and eight Sn atoms to form a mixture of distorted edge and face-sharing ErFe4Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are two shorter (3.02 Å) and six longer (3.15 Å) Er–Sn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to four equivalent Fe and six Sn atoms. All Mn–Fe bond lengths are 2.73 Å. There are a spread of Mn–Sn bond distances ranging from 2.74–2.84 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.84 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.83 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Mn, two equivalent Fe, and six Sn atoms. Both Fe–Fe bond lengths are 2.72 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, four Mn, and two equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Mn and two equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Er, two equivalent Mn, four equivalent Fe, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Mn, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa4Ni by Materials Project

ErNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Er–Ni bond lengths are 3.12 Å. There are a spread of Er–Ga bond distances ranging from 2.89–3.38 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Er and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.52 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Er and six Ga atoms. There are two shorter (2.82 Å) and four longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Er, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Ni, and six Ga atoms. There are one shorter (2.62 Å) and two longer (2.93 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(In2Co)2 by Materials Project

Er3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Er is bonded in a 2-coordinate geometry to three Co and eight In atoms. There are two shorter (2.78 Å) and one longer (3.16 Å) Er–Co bond lengths. There are a spread of Er–In bond distances ranging from 3.14–3.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Co–In bond lengths are 2.69 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six equivalent Er and three equivalent In atoms. All Co–In bond lengths are 3.00 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Er, three Co, and one In atom. The In–In bond length is 2.97 Å. In the second In site, In is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si3Ni by Materials Project

Er2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing ErSi9Ni3 cuboctahedra. There are one shorter (2.97 Å) and two longer (2.99 Å) Er–Ni bond lengths. There are a spread of Er–Si bond distances ranging from 2.97–3.09 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ni–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.28 Å) and two longer (2.32 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErCo17 by Materials Project

ErPrCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to nineteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.97–3.20 Å. Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.99–3.27 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to one Er, one Pr, and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPrErCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded to one Er, two equivalent Pr, and nine Co atoms to form a mixture of edge, face, and corner-sharing CoPr2ErCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.61 Å. In the third Co site, Co is bonded to two equivalent Er, one Pr, and nine Co atoms to form a mixture of edge, face, and corner-sharing CoPrEr2Co9 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to one Er, one Pr, and ten Co atoms to form distorted CoPrErCo10 cuboctahedra that share corners with twenty-two CoPrErCo10 cuboctahedra, edges with ten CoPr2ErCo9 cuboctahedra, and faces with eighteen CoPrErCo10 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.58 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Er and thirteen Co atoms. The Co–Co bond length is 2.34 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms.

36 MATERIALS SCIENCE↗