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DOE OSTI2020

Materials Data on ErNiGe3 by Materials Project

ErNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Er–Ni bond lengths are 3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.07–3.19 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.28–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Er, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Ni, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(SbPd2)4 by Materials Project

Er3Pd8Sb4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.21 Å) Er–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.33 Å) Er–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Er and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Er and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Er and eight Pd atoms to form SbEr4Pd8 cuboctahedra that share corners with four equivalent SbEr4Pd8 cuboctahedra, edges with two equivalent SbEr6 octahedra, and faces with eight equivalent SbEr4Pd8 cuboctahedra. In the second Sb site, Sb is bonded to six equivalent Er atoms to form edge-sharing SbEr6 octahedra. In the third Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Er7S12 by Materials Project

Rb3Er7S12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.56 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.57 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.73 Å. There are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Er–S bond distances ranging from 2.67–2.85 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Er–S bond distances ranging from 2.66–2.84 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Er–S bond distances ranging from 2.66–2.86 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Er–S bond distances ranging from 2.68–2.90 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.66–2.87 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.69–2.83 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Er–S bond distances ranging from 2.72–2.78 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+ and three Er3+ atoms to form distorted SRb2Er3 square pyramids that share corners with two equivalent SRbEr4 trigonal bipyramids, edges with four SRb2Er3 square pyramids, and an edgeedge with one SRbEr4 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the third S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SRb2Er3 trigonal bipyramids, edges with four SRb2Er3 square pyramids, and edges with two equivalent SRbEr4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SRb2Er3 trigonal bipyramids, edges with two equivalent SEr5 square pyramids, and an edgeedge with one SRb2Er3 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Er3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Rb1+ and three Er3+ atoms to form distorted SRb2Er3 trigonal bipyramids that share corners with four SEr5 square pyramids, a cornercorner with one SRbEr4 trigonal bipyramid, an edgeedge with one SEr5 square pyramid, and edges with two equivalent SRb2Er3 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Er3+ atoms. In the eleventh S2- site, S2- is bonded to one Rb1+ and four Er3+ atoms to form a mixture of distorted corner and edge-sharing SRbEr4 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga6Cu11 by Materials Project

Er2Cu11Ga6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to ten Cu and nine equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 3.01–3.33 Å. There are a spread of Er–Ga bond distances ranging from 3.17–3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to one Er, ten Cu, and three equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.87 Å. All Cu–Ga bond lengths are 2.67 Å. In the second Cu site, Cu is bonded to two equivalent Er, six Cu, and four equivalent Ga atoms to form distorted CuEr2Ga4Cu6 cuboctahedra that share corners with four equivalent CuEr2Ga4Cu6 cuboctahedra, corners with ten equivalent GaEr3Ga2Cu7 cuboctahedra, edges with six equivalent GaEr3Ga2Cu7 cuboctahedra, faces with four equivalent CuEr2Ga4Cu6 cuboctahedra, and faces with six equivalent GaEr3Ga2Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. All Cu–Ga bond lengths are 2.51 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Er, six Cu, and four equivalent Ga atoms. Both Cu–Cu bond lengths are 2.58 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Ga bond lengths. Ga is bonded to three equivalent Er, seven Cu, and two equivalent Ga atoms to form distorted GaEr3Ga2Cu7 cuboctahedra that share corners with five equivalent CuEr2Ga4Cu6 cuboctahedra, corners with ten equivalent GaEr3Ga2Cu7 cuboctahedra, edges with three equivalent CuEr2Ga4Cu6 cuboctahedra, edges with five equivalent GaEr3Ga2Cu7 cuboctahedra, faces with three equivalent CuEr2Ga4Cu6 cuboctahedra, and faces with seven equivalent GaEr3Ga2Cu7 cuboctahedra. Both Ga–Ga bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmEr(Co2Ni3)2 by Materials Project

ErSm(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are two shorter (2.79 Å) and four longer (2.80 Å) Er–Co bond lengths. There are eight shorter (3.11 Å) and four longer (3.15 Å) Er–Ni bond lengths. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.85 Å) Sm–Co bond lengths. There are four shorter (3.15 Å) and eight longer (3.16 Å) Sm–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Er, two equivalent Sm, and six Ni atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, one Sm, and six Ni atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Co–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, four equivalent Co, and four equivalent Ni atoms to form NiEr4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiEr4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the third Ni site, Ni is bonded to two equivalent Er, two equivalent Sm, four Co, and four Ni atoms to form a mixture of edge, face, and corner-sharing NiSm2Er2Co4Ni4 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.47 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErCo4 by Materials Project

ErGdCo4 is Cubic Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Gd and twelve Co atoms. There are three shorter (3.08 Å) and one longer (3.10 Å) Er–Gd bond lengths. There are a spread of Er–Co bond distances ranging from 2.94–2.98 Å. Gd is bonded in a 12-coordinate geometry to four equivalent Er and twelve Co atoms. There are a spread of Gd–Co bond distances ranging from 2.94–2.98 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.53 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3S2OF3 by Materials Project

Er3S2OF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Er–O bond lengths are 2.28 Å. There are a spread of Er–F bond distances ranging from 2.28–2.34 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2-, one O2-, and one F1- atom. There are a spread of Er–S bond distances ranging from 2.75–2.91 Å. The Er–O bond length is 2.15 Å. The Er–F bond length is 2.28 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2- and two F1- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.86 Å. Both Er–F bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. O2- is bonded in a 3-coordinate geometry to three Er3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Er7S12 by Materials Project

K3Er7S12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.46 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.46 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.11–3.61 Å. There are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Er–S bond distances ranging from 2.67–2.84 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Er–S bond distances ranging from 2.68–2.87 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Er–S bond distances ranging from 2.70–2.78 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.66–2.86 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.70–2.82 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Er–S bond distances ranging from 2.67–2.83 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Er–S bond distances ranging from 2.67–2.82 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SK3Er3 octahedra, corners with four SK2Er3 trigonal bipyramids, an edgeedge with one SK3Er3 octahedra, edges with four SK2Er3 square pyramids, and edges with three SK2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SK3Er3 octahedra, corners with four SK2Er3 trigonal bipyramids, edges with two equivalent SEr5 square pyramids, and edges with three SKEr4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 79°. In the third S2- site, S2- is bonded to two equivalent K1+ and three Er3+ atoms to form distorted SK2Er3 trigonal bipyramids that share corners with four SEr5 square pyramids, corners with three SKEr4 trigonal bipyramids, an edgeedge with one SEr5 square pyramid, and edges with four SK2Er3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three K1+ and three Er3+ atoms to form distorted SK3Er3 octahedra that share corners with four SEr5 square pyramids, corners with five SK2Er3 trigonal bipyramids, edges with two equivalent SK3Er3 octahedra, edges with three SK2Er3 square pyramids, and an edgeedge with one SK2Er3 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Er3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Er3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent K1+ and three Er3+ atoms to form SK2Er3 square pyramids that share corners with two equivalent SKEr4 trigonal bipyramids, edges with two equivalent SK3Er3 octahedra, edges with four SK2Er3 square pyramids, and an edgeedge with one SKEr4 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Er3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Er3+ atoms. In the tenth S2- site, S2- is bonded to two equivalent K1+ and three Er3+ atoms to form distorted SK2Er3 trigonal bipyramids that share corners with two equivalent SK3Er3 octahedra, corners with four SEr5 square pyramids, an edgeedge with one SK3Er3 octahedra, an edgeedge with one SEr5 square pyramid, and edges with six SK2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the eleventh S2- site, S2- is bonded to one K1+ and four Er3+ atoms to form distorted SKEr4 trigonal bipyramids that share corners with two equivalent SK3Er3 octahedra, corners with two equivalent SK2Er3 square pyramids, corners with four SKEr4 trigonal bipyramids, edges with three SK2Er3 square pyramids, and edges with two equivalent SK2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. In the twelfth S2- site, S2- is bonded to one K1+ and four Er3+ atoms to form distorted SKEr4 trigonal bipyramids that share a cornercorner with one SK3Er3 octahedra, corners with five SKEr4 trigonal bipyramids, and edges with two equivalent SEr5 square pyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn3(FeSn2)3 by Materials Project

ErMn3(FeSn2)3 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Er is bonded to six equivalent Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve equivalent FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.15 Å. 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. Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.73 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 8-coordinate geometry to one Er, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Mn, and three equivalent Fe atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Mn and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmErFe17 by Materials Project

ErSmFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.27 Å. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Er, two equivalent Sm, and nine Fe atoms to form FeSm2ErFe9 cuboctahedra that share corners with fifteen FeSm2ErFe9 cuboctahedra, edges with eight FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded to two equivalent Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSm2ErFe9 cuboctahedra, edges with eight FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form FeSmErFe10 cuboctahedra that share corners with fourteen FeSmEr2Fe9 cuboctahedra, edges with six FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Mn3Ga2Ge by Materials Project

Er3Mn3GeGa2 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 Ge atom. There are two shorter (3.22 Å) and four longer (3.25 Å) Er–Mn bond lengths. All Er–Ga bond lengths are 2.95 Å. The Er–Ge bond length is 2.93 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Mn, two equivalent Ga, and two equivalent Ge atoms. Both Mn–Mn bond lengths are 2.87 Å. Both Mn–Ga bond lengths are 2.79 Å. Both Mn–Ge bond lengths are 2.62 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Mn atoms. Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Al3CoGe2 by Materials Project

Er3CoAl3Ge2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to one Co, six equivalent Al, and four equivalent Ge atoms. The Er–Co bond length is 2.78 Å. There are four shorter (3.18 Å) and two longer (3.29 Å) Er–Al bond lengths. All Er–Ge bond lengths are 2.95 Å. Co is bonded in a distorted q6 geometry to three equivalent Er and six equivalent Al atoms. All Co–Al bond lengths are 2.60 Å. Al is bonded to six equivalent Er, two equivalent Co, two equivalent Al, and two equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing AlEr6Al2Co2Ge2 tetrahedra. Both Al–Al bond lengths are 2.71 Å. Both Al–Ge bond lengths are 2.74 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 NdErFe17 by Materials Project

ErNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.27 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.30 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNdErFe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the third Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with fifteen FeNdErFe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.76 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of a composite flame retardant system on the flame retardancy and mechanical performance of epoxy resin adhesive

Abstract A flame‐retarded epoxy resin (ER) adhesive with strong flame retardancy and adhesion performance was prepared. The coated ammonium polyphosphate (MFAPP), melamine (MEL), and organic montmorillonite (OMMT) were mixed to prepare a composite flame retardant. It was subsequently blended with a toughened ER thoroughly and then the mixture was cured with polyamide. The resultant ER adhesive thermosets achieved UL‐94 V‐0 rating during vertical burning test, and the limiting oxygen index value was as high as 31.6%. The shear strength of the ER adhesive was 27.9 MPa when 25 wt% MFAPP/MEL/OMMT was introduced. Compared with the pure adhesive, the flame retardant epoxy adhesive maintained outstanding adhesion performance because of the good compatibility between the composite flame retardant additives and the toughened ER adhesive. Cone calorimetry tests indicated that the release of heat and smoke were obviously declined with the incorporation of the composite flame retardant system in comparison to pure ER adhesive thermoset. The investigation of flame retardant mechanism revealed that the composite MFAPP/MEL/OMMT flame retardant system stimulated the generation of highly expanded, integral, and strong char layer and the formed char layer exerted superior insulation effect during combusiton. The present work provided an alternative approach to prepare flame retardant ER adhesive with the similar excellent adhesive performance.

Li, Sheng↗
DOE OSTI2021

Influence of Pelletization and Moisture Content of Oil Palm Empty Fruit Bunches (EFBs) on Dynamic Gasification Performance

Wet-ground empty fruit bunches (EFBs), dry-ground EFB, and pelletized EFB were gasified in a laboratory-scale updraft fixed-bed reactor at differing temperatures and equivalent ratios (ERs) between 0.19 and 0.78 to evaluate the performance and quality of the syngas under autothermal operating conditions. In addition, the theoretical estimation of the key performance indicator of the ashes on the performance of the gasification process was obtained. The results show that for ERs > 0.4 the autothermal operating condition was achieved for pretreatments with pelletized and dry-ground EFBs, with reactor operating temperatures T > 700 °C. With wet EFB, this condition is achieved at any ER value. The average composition of the syngas from pelletized EFB presented the best average concentrations of the combustible species CO, H2, and CH4 when the ER values were between 0.25 and 0.40. The highest hot and cold thermal efficiency values were obtained for the gasification of EFB pellets with ER values between 0.25 and 0.40. For ground EFB, increases in the ER value led to improvements in hot thermal efficiency. Finally, during the EFB pellet gasification tests, no agglomeration and sintering problems were evidenced in comparison with wet-ground and dry-ground EFBs that showed slag formation, especially at ER < 0.46.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Programmed cell death regulator BAP2 is required for IRE1-mediated unfolded protein response in Arabidopsis

Environmental and physiological situations can challenge the balance between protein synthesis and folding capacity of the endoplasmic reticulum (ER) and cause ER stress, a potentially lethal condition. The unfolded protein response (UPR) restores ER homeostasis or actuates programmed cell death (PCD) when ER stress is unresolved. The cell fate determination mechanisms of the UPR are not well understood, especially in plants. Here, we integrate genetics and ER stress profiling with natural variation and quantitative trait locus analysis of 350 natural accessions of the model species Arabidopsis thaliana . Our analyses implicate a single nucleotide polymorphism to the loss of function of the general PCD regulator BON-ASSOCIATED PROTEIN2 (BAP2) in UPR outcomes. We establish that ER stress-induced BAP2 expression is antagonistically regulated by the UPR master regulator, inositol-requiring enzyme 1 (IRE1), and that BAP2 controls adaptive UPR amplitude in ER stress and ignites pro-death mechanisms in conditions of UPR insufficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

An IRE1-proteasome system signalling cohort controls cell fate determination in unresolved proteotoxic stress of the plant endoplasmic reticulum

Excessive accumulation of misfolded proteins in the endoplasmic reticulum (ER) causes ER stress, which is an underlying cause of major crop losses and devastating human conditions. Here, ER proteostasis surveillance is mediated by the conserved master regulator of the unfolded protein response (UPR), Inositol Requiring Enzyme 1 (IRE1), which determines cell fate by controlling pro-life and pro-death outcomes through as yet largely unknown mechanisms. Here we report that Arabidopsis IRE1 determines cell fate in ER stress by balancing the ubiquitin–proteasome system (UPS) and UPR through the plant-unique E3 ligase, PHOSPHATASE TYPE 2CA (PP2CA)-INTERACTING RING FINGER PROTEIN 1 (PIR1). Indeed, PIR1 loss leads to suppression of pro-death UPS and the lethal phenotype of an IRE1 loss-of-function mutant in unresolved ER stress in addition to activating pro-survival UPR. Specifically, in ER stress, PIR1 loss stabilizes ABI5, a basic leucine zipper (bZIP) transcription factor, that directly activates expression of the critical UPR regulator gene, bZIP60, triggering transcriptional cascades enhancing pro-survival UPR. Collectively, our results identify new cell fate effectors in plant ER stress by showing that IRE1’s coordination of cell death and survival hinges on PIR1, a key pro-death component of the UPS, which controls ABI5, a pro-survival transcriptional activator of bZIP60.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Experimental study of the edge radial electric field in different drift configurations and its role in the access to H-mode at ASDEX Upgrade

The formation of the equilibrium radial electric field (Er) has been studied experimentally at ASDEX Upgrade (AUG) in L-modes of “favorable” (ion ∇ B-drift toward primary X-point) and “unfavorable” (ion ∇ B-drift away from primary X-point) drift configurations, in view of its impact on H-mode access, which changes with drift configurations. Edge electron and ion kinetic profiles and impurity velocity and mean-field Er profiles across the separatrix are investigated, employing new and improved measurement techniques. The experimental results are compared to local neoclassical theory as well as to a simple 1D scrape-off layer (SOL) model. It is found that in L-modes of matched heating power and plasma density, the upstream SOL Er and the main ion pressure gradient in the plasma edge are the same for either drift configurations, whereas the Er well in the confined plasma is shallower in unfavorable compared to the favorable drift configuration. The contributions of toroidal and poloidal main ion flows to Er, which are inferred from local neoclassical theory and the experiment, cannot account for these observed differences. Furthermore, it is found that in the L-mode, the intrinsic toroidal edge rotation decreases with increasing collisionality and it is co-current in the banana-plateau regime for all different drift configurations at AUG. This gives rise to a possible interaction of parallel Pfirsch–Schlüter flows in the SOL with the confined plasma. Thus, the different H-mode power threshold for the two drift configurations cannot be explained in the same way at AUG as suggested by LaBombard et al. [Phys. Plasmas 12, 056111 (2005)] for Alcator C-Mod. Finally, comparisons of Er profiles in favorable and unfavorable drift configurations at the respective confinement transitions show that also the Er gradients are all different, which indirectly indicates a different type or strength of the characteristic edge turbulence in the two drift configurations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗