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DOE OSTI2020

Materials Data on Er2(Ga3Ir)3 by Materials Project

Er2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.00–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Ir, and five Ga atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga by Materials Project

Er3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Ga atoms to form distorted ErEr8Ga4 cuboctahedra that share corners with twelve equivalent ErEr8Ga4 cuboctahedra, edges with eight equivalent GaEr12 cuboctahedra, edges with sixteen equivalent ErEr8Ga4 cuboctahedra, faces with four equivalent GaEr12 cuboctahedra, and faces with fourteen equivalent ErEr8Ga4 cuboctahedra. All Er–Er bond lengths are 3.30 Å. All Er–Ga bond lengths are 3.30 Å. Ga is bonded to twelve equivalent Er atoms to form GaEr12 cuboctahedra that share corners with twelve equivalent GaEr12 cuboctahedra, edges with twenty-four equivalent ErEr8Ga4 cuboctahedra, faces with six equivalent GaEr12 cuboctahedra, and faces with twelve equivalent ErEr8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KErF4 by Materials Project

KErF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one ErF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six ErF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.56–3.05 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one ErF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six ErF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.02 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.07 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one ErF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six ErF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.08 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.61–2.90 Å. There are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.15–2.31 Å. In the second Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share corners with five ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.21–2.28 Å. In the third Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.13–2.31 Å. In the fourth Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share corners with five ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.21–2.28 Å. In the fifth Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.15–2.31 Å. In the sixth Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share corners with five ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.21–2.28 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Er3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Er3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Er3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Er3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Er3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of edge and corner-sharing FK3Er tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Hg by Materials Project

Er3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Hg atoms to form distorted ErEr8Hg4 cuboctahedra that share corners with twelve equivalent ErEr8Hg4 cuboctahedra, edges with eight equivalent HgEr12 cuboctahedra, edges with sixteen equivalent ErEr8Hg4 cuboctahedra, faces with four equivalent HgEr12 cuboctahedra, and faces with fourteen equivalent ErEr8Hg4 cuboctahedra. All Er–Er bond lengths are 3.37 Å. All Er–Hg bond lengths are 3.37 Å. Hg is bonded to twelve equivalent Er atoms to form HgEr12 cuboctahedra that share corners with twelve equivalent HgEr12 cuboctahedra, edges with twenty-four equivalent ErEr8Hg4 cuboctahedra, faces with six equivalent HgEr12 cuboctahedra, and faces with twelve equivalent ErEr8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(ErS2)11 by Materials Project

La4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.88 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.65–2.77 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.72 Å) and two longer (2.73 Å) Er–S bond lengths. There are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.07 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.48 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with four SLa2Er3 trigonal bipyramids, corners with two SLaEr3 trigonal pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with six SLa2Er3 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, edges with four SLa2Er3 trigonal bipyramids, and an edgeedge with one SLaEr3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa3Er2 trigonal bipyramids, edges with three SLa2Er3 square pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SLaEr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent La+2.75+ atoms to form distorted SLa2Er3 square pyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLaEr3 trigonal pyramids, edges with four SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four SLa2Er3 square pyramids, corners with two equivalent SLa2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SLa2Er3 square pyramids, edges with six SLa2Er3 trigonal bipyramids, and edges with three SLaEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Er3+ and one La+2.75+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with two equivalent SLa2Er3 square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the tenth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with five SLa2Er3 trigonal bipyramids, corners with five SLaEr3 trigonal pyramids, edges with three SLa2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Er3+ and three La+2.75+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with two equivalent SLa2Er3 square pyramids, corners with four SLa2Er3 trigonal bipyramids, a cornercorner with one SLaEr3 trigonal pyramid, edges with two equivalent SLa2Er3 square pyramids, and edges with six SLa2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCd2 by Materials Project

ErCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded to two equivalent Er and six equivalent Cd atoms to form ErEr2Cd6 hexagonal bipyramids that share corners with two equivalent ErEr2Cd6 hexagonal bipyramids, corners with six equivalent CdEr3Cd5 hexagonal bipyramids, edges with six equivalent ErEr2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdEr3Cd5 hexagonal bipyramids. Both Er–Er bond lengths are 3.21 Å. All Er–Cd bond lengths are 3.15 Å. Cd is bonded to three equivalent Er and five equivalent Cd atoms to form distorted CdEr3Cd5 hexagonal bipyramids that share corners with three equivalent ErEr2Cd6 hexagonal bipyramids, corners with five equivalent CdEr3Cd5 hexagonal bipyramids, edges with nine equivalent ErEr2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdEr3Cd5 hexagonal bipyramids. There are three shorter (3.16 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoEr by Materials Project

ErHo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Ho atoms to form ErHo6Er6 cuboctahedra that share corners with eighteen equivalent ErHo6Er6 cuboctahedra, edges with six equivalent ErHo6Er6 cuboctahedra, edges with twelve equivalent HoHo6Er6 cuboctahedra, faces with eight equivalent ErHo6Er6 cuboctahedra, and faces with twelve equivalent HoHo6Er6 cuboctahedra. All Er–Er bond lengths are 3.57 Å. All Er–Ho bond lengths are 3.51 Å. Ho is bonded to six equivalent Er and six equivalent Ho atoms to form HoHo6Er6 cuboctahedra that share corners with eighteen equivalent HoHo6Er6 cuboctahedra, edges with six equivalent HoHo6Er6 cuboctahedra, edges with twelve equivalent ErHo6Er6 cuboctahedra, faces with eight equivalent HoHo6Er6 cuboctahedra, and faces with twelve equivalent ErHo6Er6 cuboctahedra. All Ho–Ho bond lengths are 3.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Tm by Materials Project

TmEr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Er atoms to form TmEr12 cuboctahedra that share corners with six equivalent TmEr12 cuboctahedra, corners with twelve equivalent ErEr8Tm4 cuboctahedra, edges with eighteen equivalent ErEr8Tm4 cuboctahedra, faces with eight equivalent TmEr12 cuboctahedra, and faces with twelve equivalent ErEr8Tm4 cuboctahedra. There are six shorter (3.47 Å) and six longer (3.57 Å) Tm–Er bond lengths. Er is bonded to four equivalent Tm and eight equivalent Er atoms to form ErEr8Tm4 cuboctahedra that share corners with four equivalent TmEr12 cuboctahedra, corners with fourteen equivalent ErEr8Tm4 cuboctahedra, edges with six equivalent TmEr12 cuboctahedra, edges with twelve equivalent ErEr8Tm4 cuboctahedra, faces with four equivalent TmEr12 cuboctahedra, and faces with sixteen equivalent ErEr8Tm4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.47–3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3NF10 by Materials Project

(Er3F10)2N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Er3F10 framework. In the Er3F10 framework, there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.34 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.38 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.38 Å. In the fifth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.34 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.35 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the eighth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the ninth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the sixteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the seventeenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the twentieth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuEr by Materials Project

ErEu is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Eu atoms to form ErEu6Er6 cuboctahedra that share corners with eighteen equivalent ErEu6Er6 cuboctahedra, edges with six equivalent ErEu6Er6 cuboctahedra, edges with twelve equivalent EuEu6Er6 cuboctahedra, faces with eight equivalent ErEu6Er6 cuboctahedra, and faces with twelve equivalent EuEu6Er6 cuboctahedra. All Er–Er bond lengths are 3.66 Å. All Er–Eu bond lengths are 3.69 Å. Eu is bonded to six equivalent Er and six equivalent Eu atoms to form EuEu6Er6 cuboctahedra that share corners with eighteen equivalent EuEu6Er6 cuboctahedra, edges with six equivalent EuEu6Er6 cuboctahedra, edges with twelve equivalent ErEu6Er6 cuboctahedra, faces with eight equivalent EuEu6Er6 cuboctahedra, and faces with twelve equivalent ErEu6Er6 cuboctahedra. All Eu–Eu bond lengths are 3.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr by Materials Project

ErY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Y atoms to form ErY6Er6 cuboctahedra that share corners with eighteen equivalent ErY6Er6 cuboctahedra, edges with six equivalent ErY6Er6 cuboctahedra, edges with twelve equivalent YY6Er6 cuboctahedra, faces with eight equivalent ErY6Er6 cuboctahedra, and faces with twelve equivalent YY6Er6 cuboctahedra. All Er–Er bond lengths are 3.59 Å. All Er–Y bond lengths are 3.54 Å. Y is bonded to six equivalent Er and six equivalent Y atoms to form YY6Er6 cuboctahedra that share corners with eighteen equivalent YY6Er6 cuboctahedra, edges with six equivalent YY6Er6 cuboctahedra, edges with twelve equivalent ErY6Er6 cuboctahedra, faces with eight equivalent YY6Er6 cuboctahedra, and faces with twelve equivalent ErY6Er6 cuboctahedra. All Y–Y bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Colorado East River Community Observatory Data Collection

Abstract The U.S. Department of Energy's (DOE) Colorado East River Community Observatory (ER) in the Upper Colorado River Basin was established in 2015 as a representative mountainous, snow‐dominated watershed to study hydrobiogeochemical responses to hydrological perturbations in headwater systems. The ER is characterized by steep elevation, geologic, hydrologic and vegetation gradients along floodplain, montane, subalpine, and alpine life zones, which makes it an ideal location for researchers to understand how different mountain subsystems contribute to overall watershed behaviour. The ER has both long‐term and spatially‐extensive observations and experimental campaigns carried out by the Watershed Function Scientific Focus Area (SFA), led by Lawrence Berkeley National Laboratory, and researchers from over 30 organizations who conduct cross‐disciplinary process‐based investigations and modelling of watershed behaviour. The heterogeneous data generated at the ER include hydrological, genomic, biogeochemical, climate, vegetation, geological, and remote sensing data, which combined with model inputs and outputs comprise a collection of datasets and value‐added products within a mountainous watershed that span multiple spatiotemporal scales, compartments, and life zones. Within 5 years of collection, these datasets have revealed insights into numerous aspects of watershed function such as factors influencing snow accumulation and melt timing, water balance partitioning, and impacts of floodplain biogeochemistry and hillslope ecohydrology on riverine geochemical exports. Data generated by the SFA are managed and curated through its Data Management Framework. The SFA has an open data policy, and over 70 ER datasets are publicly available through relevant data repositories. A public interactive map of data collection sites run by the SFA is available to inform the broader community about SFA field activities. Here, we describe the ER and the SFA measurement network, present the public data collection generated by the SFA and partner institutions, and highlight the value of collecting multidisciplinary multiscale measurements in representative catchment observatories.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Respiration regimes in rivers: Partitioning source–specific respiration from metabolism time series

Respiration in streams is controlled by the timing, magnitude, and quality of organic matter (OM) inputs from internal primary production and external fluxes. Here, we estimated the contribution of different OM sources to seasonal, annual, and event-driven characteristics of whole-stream ecosystem respiration (ER) using an inverse modeling framework that accounts for possible time-lags between OM inputs and respiration. We modeled site-specific, dynamic OM stocks contributing to ER: autochthonous OM from gross primary production (GPP); allochthonous OM delivered during flow events; and seasonal pulses of leaf litter. OM stored in the sediment and dissolved organic matter (DOM) transported during baseflow were modeled as a stable stock contributing to baseline respiration. We applied this modeling framework to five streams with different catchment size, climate, and canopy cover, where multi-year time series of ER and environmental variables were available. Overall, the model explained between 53% and 74% of observed ER dynamics. Respiration of autochthonous OM tracked seasonal peaks in GPP in spring or summer. Increases in ER were often associated with high-flow events. Respiration associated with litter inputs was larger in smaller streams. Time lags between leaf inputs and respiration were longer than for other OM sources, likely due to lower biological reactivity. Model estimates of source-specific ER and OM stocks compared well with existing measures of OM stocks, inputs, and respiration or decomposition. Our modeling approach has the potential to expand the scale of comparative analyses of OM dynamics within and among freshwater ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Gamma-ray spectra analyses of molten salts in spent nuclear fuels pyroprocessing facilities for mass measurement

To evaluate radioactive tracer dilution and gamma spectroscopy as a safeguards technique for monitoring the mass of liquid salt in molten salt systems, the gamma spectroscopy data of salt samples from the pyroprocessing facilities in Idaho National Laboratory were acquired and analyzed. The primary focus is the uncertainty analysis of the gamma radioactivity of 154 Eu isotope in the molten salts. The facilities include an electrorefiner for pyroprocessing spent oxide fuels (SOF-ER) and Mark-IV ER for processing the metallic fuels from Experimental Breeder Reactor-II (EBR-II). The relative gamma radioactivity uncertainty was consistently at 3% for 137 Cs for both Mark-IV ER and SOF-ER salts. However, for 154 Eu, it was 8% for SOF-ER salt and 7% for Mark-IV ER salt. Here, the main reason for the higher uncertainty for 154 Eu is believed to be the lower counting statistics in gamma spectroscopy. To improve the gamma radioactivity uncertainty of isotope 154 Eu, a longer data acquisition time (12 h instead of 4 h) and a higher count rate gamma detector for gamma spectroscopy were tested and it was found that the uncertainty for 154 Eu was significantly improved from 7% or 8–3%.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Techno-economic and Life Cycle Analysis of MixAlco® Processes for Mixed Alcohol Production from Brown Algae

The need for producing renewable fuels from biomass has increased due to depleting fossil resources and environmental concerns. However, the low fraction of biomass carbon converted to product is an undeniable drawback for most current biofuel productions from fermentation due to undecomposed lignin in biomass composition and carbon loss as CO 2 . In this work, two main production routes of the MixAlco® process, the ketonization route (KR) and esterification route (ER) are evaluated for the mixed alcohol production by brown algae, a third-generation biomass without lignin. A novel fermentation process using syntrophic bacteria consortia (SBC) is developed to produce acetic acid from waste gas produced by KR and ER process. The paper investigates the integrated flowsheet for these alternative routes, using techno-economic and life cycle analysis to compare the minimum selling price and environmental impacts. From TEA, we find that the overall costs for KR and ER are lower than the SBC processes. The cost of ketonization routes is lower than esterification routes. The capital cost and operating cost for the ER+SBC process are the highest. Raw materials and utilities are the two major costs for all the processing routes examined. Here, the MSP for the ER+SBC process is the lowest out of all four routes. ER process performs the best in terms of environmental impacts except in water depletion compared with other processes, while the KR process performs the worst regarding the environmental metrics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Signature analysis of high-throughput transcriptomics screening data for mechanistic inference and chemical grouping

Abstract High-throughput transcriptomics (HTTr) uses gene expression profiling to characterize the biological activity of chemicals in in vitro cell-based test systems. As an extension of a previous study testing 44 chemicals, HTTr was used to screen an additional 1,751 unique chemicals from the EPA’s ToxCast collection in MCF7 cells using 8 concentrations and an exposure duration of 6 h. We hypothesized that concentration-response modeling of signature scores could be used to identify putative molecular targets and cluster chemicals with similar bioactivity. Clustering and enrichment analyses were conducted based on signature catalog annotations and ToxPrint chemotypes to facilitate molecular target prediction and grouping of chemicals with similar bioactivity profiles. Enrichment analysis based on signature catalog annotation identified known mechanisms of action (MeOAs) associated with well-studied chemicals and generated putative MeOAs for other active chemicals. Chemicals with predicted MeOAs included those targeting estrogen receptor (ER), glucocorticoid receptor (GR), retinoic acid receptor (RAR), the NRF2/KEAP/ARE pathway, AP-1 activation, and others. Using reference chemicals for ER modulation, the study demonstrated that HTTr in MCF7 cells was able to stratify chemicals in terms of agonist potency, distinguish ER agonists from antagonists, and cluster chemicals with similar activities as predicted by the ToxCast ER Pathway model. Uniform manifold approximation and projection (UMAP) embedding of signature-level results identified novel ER modulators with no ToxCast ER Pathway model predictions. Finally, UMAP combined with ToxPrint chemotype enrichment was used to explore the biological activity of structurally related chemicals. The study demonstrates that HTTr can be used to inform chemical risk assessment by determining in vitro points of departure, predicting chemicals’ MeOA and grouping chemicals with similar bioactivity profiles.

Toxicology↗
DOE OSTI2023

Distinguishing erbium dopants in Y 2 O 3 by site symmetry: Ab initio theory of two spin-photon interfaces

Here, we present a first-principles study of the defect formation and electronic structure of erbium (Er)–doped yttria (Y 2 O 3 ). This is an emerging material for spin-photon interfaces in quantum information science due to the narrow-linewidth optical emission from Er dopants at standard telecommunication wavelengths and their potential for quantum memories and transducers. We calculate formation energies of neutral and negatively and positively charged Er dopants and find the charge-neutral configuration to be the most stable, consistent with experiment. Of the two substitutional sites of Er for Y, the C 2 (more relevant for quantum memories) and C 3i (more relevant for quantum transduction), we identify the former as possessing the lowest formation energy. The electronic properties are calculated using the Perdew-Burke-Ernzerhof functional along with the Hubbard U parameter and spin-orbit coupling, which yields a ~ 6 μ B orbital and a ~ 3 μ B spin magnetic moment, and 11 electrons in the Er 4 f shell, confirming the formation of charge-neutral Er 3+ . This standard density functional theory approach underestimates the band gap of the host and lacks a first-principles justification for U . To overcome these issues we performed screened hybrid functional calculations, including a negative U for the 4 f orbitals, with mixing (α) and screening (w) parameters. These produced robust electronic features with slight modifications in the band gap and the 4 f splittings depending on the choice of tuning parameters. We also computed the many-particle electronic excitation energies and compared them with experimental values from photoluminescence.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Hot-spot tectonics of Eistla Regio, Venus: Results from Magellan images and Pioneer Venus gravity

Eistla Regio (ER) is a broad, low, discontinuous topographic rise striking roughly EW at low northern latitudes of Venus. Some 2000 x 7000 km in dimensions, it is the third largest rise in planform on Venus after Aphrodite Terra and Beta Phoebe Regiones. These rises are the key physiographic elements in a hot spot model of global tectonics including transient plume behavior. Since ER is the first such rise viewed by Magellan and the latitude is very favorable for Pioneer Venus gravity studies, some of the predictions of a time dependent hot spot model are tested. Western ER is defined as the rise including Gula and Sif Mons and central ER as that including Sappho Patera. Superior conjunction prevented Magellan from returning data on eastern ER (Pavlova) during the first mapping cycle. It is concluded that the western and central portions of ER, while part of the same broad topographic rise and tectonic framework, have distinctly different surface ages and gravity signatures. The western rise, including Gula and Sif Mons, is the expression of deep seated uplift with volcanism limited to the individual large shields. The eastern portion has been widely resurfaced more recently by thermal anomalies in the mantle.

Grimm, Robert E.↗