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DOE OSTI2020

Materials Data on Li(ErGe)4 by Materials Project

Li(ErGe)4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.68–3.13 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.83–3.01 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.95–3.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Er, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Er, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Er, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5CuPb3 by Materials Project

Er5CuPb3 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 to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing ErCu2Pb5 pentagonal bipyramids. Both Er–Cu bond lengths are 2.84 Å. There are a spread of Er–Pb bond distances ranging from 3.14–3.56 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Er–Pb bond lengths are 3.26 Å. Cu is bonded to six equivalent Er atoms to form face-sharing CuEr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmErFe17C2 by Materials Project

ErSmFe17C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.39 Å. Both Er–C bond lengths are 2.48 Å. Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.36 Å. Both Sm–C bond lengths are 2.56 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.77 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.56 Å. The Fe–C bond length is 1.86 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.57 Å. The Fe–C bond length is 1.86 Å. In the fifth 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 2.45–2.63 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.48 Å) and one longer (2.53 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the seventh Fe site, Fe is bonded to one Er, two equivalent Sm, and nine Fe atoms to form FeSm2ErFe9 cuboctahedra that share corners with nine FeSm2ErFe9 cuboctahedra, corners with four equivalent CSmErFe4 octahedra, edges with four FeSmEr2Fe9 cuboctahedra, faces with four FeSmEr2Fe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.48 Å) and two longer (2.53 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.92 Å. In the ninth Fe site, Fe is bonded to two equivalent Er, one Sm, and nine Fe atoms to form distorted FeSmEr2Fe9 cuboctahedra that share corners with nine FeSm2ErFe9 cuboctahedra, corners with four equivalent CSmErFe4 octahedra, edges with four FeSm2ErFe9 cuboctahedra, faces with four FeSm2ErFe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. Both Fe–Fe bond lengths are 2.46 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form FeSmErFe10 cuboctahedra that share corners with six FeSm2ErFe9 cuboctahedra, corners with two equivalent CSmErFe4 octahedra, edges with two FeSm2ErFe9 cuboctahedra, faces with six FeSm2ErFe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the eleventh Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form distorted FeSmErFe10 cuboctahedra that share corners with ten FeSm2ErFe9 cuboctahedra, edges with two FeSmEr2Fe9 cuboctahedra, faces with six FeSm2ErFe9 cuboctahedra, and faces with four equivalent CSmErFe4 octahedra. C is bonded to one Er, one Sm, and four Fe atoms to form CSmErFe4 octahedra that share corners with six FeSm2ErFe9 cuboctahedra, corners with two equivalent CSmErFe4 octahedra, and faces with six FeSmEr2Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr(SO5)2 by Materials Project

KEr(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.32 Å. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.25–2.48 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Er atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Er, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Er, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Er atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3In5 by Materials Project

Er3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Er–In bond distances ranging from 3.07–3.49 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Er–In bond distances ranging from 3.19–3.47 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Er and six In atoms. There are a spread of In–In bond distances ranging from 3.10–3.32 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Er and four In atoms. There are two shorter (3.03 Å) and one longer (3.19 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Er and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErI3O10 by Materials Project

ErO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.21–2.75 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Er, one O, and one I atom. The O–O bond length is 1.43 Å. The O–I bond length is 2.38 Å. In the sixth O site, O is bonded in a water-like geometry to one O and one I atom. The O–I bond length is 2.02 Å. In the seventh O site, O is bonded in a trigonal planar geometry to one Er and two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.24 Å) O–I bond lengths. In the eighth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Er, one O, and one I atom. The O–I bond length is 2.33 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.89 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErH2Cl3O13 by Materials Project

ErH2O13Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.28–2.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga8Fe by Materials Project

Er2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with eight equivalent ErGa12 cuboctahedra, edges with twelve GaEr4Ga8 cuboctahedra, faces with five equivalent ErGa12 cuboctahedra, and faces with eight GaEr4Ga8 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 2.98–3.03 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.47 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. Both Ga–Er bond lengths are 2.98 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. Both Ga–Er bond lengths are 2.98 Å. Both Ga–Ga bond lengths are 2.95 Å. In the fifth Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with twelve GaEr4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with eight equivalent GaEr4Ga8 cuboctahedra, edges with four equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with nine GaEr4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si3Rh by Materials Project

Er2RhSi3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Si atoms to form ErSi12 cuboctahedra that share edges with twelve equivalent ErSi8Rh4 cuboctahedra and faces with eight ErSi12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Er–Si bond lengths. In the second Er site, Er is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of edge and face-sharing ErSi8Rh4 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.09 Å) Er–Rh bond lengths. There are a spread of Er–Si bond distances ranging from 3.04–3.09 Å. Rh is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Si atoms. All Rh–Si bond lengths are 2.36 Å. Si is bonded in a 1-coordinate geometry to six Er, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZnGe by Materials Project

ErZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ge atoms. All Er–Zn bond lengths are 2.90 Å. All Er–Ge bond lengths are 3.23 Å. In the second Er site, Er is bonded to six equivalent Ge atoms to form distorted edge-sharing ErGe6 octahedra. All Er–Ge bond lengths are 2.99 Å. Zn is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.50 Å. Ge is bonded in a 6-coordinate geometry to six Er and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErI3O11 by Materials Project

ErO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ErO11I3 sheet oriented in the (0, 1, 0) direction. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.32–2.38 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.73 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Er and two I atoms. There are one shorter (1.86 Å) and one longer (2.63 Å) O–I bond lengths. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Er atom. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to five O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl7Fe5 by Materials Project

ErFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Er–Fe bond distances ranging from 3.20–3.34 Å. There are a spread of Er–Al bond distances ranging from 2.89–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.66 Å. In the second Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeEr2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.69 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.85 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Er, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Er, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.80 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, five Fe, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si3Pd by Materials Project

Er2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of distorted face and edge-sharing ErSi8Pd4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.17 Å) Er–Pd bond lengths. There are four shorter (3.02 Å) and four longer (3.13 Å) Er–Si bond lengths. In the second Er site, Er is bonded to twelve equivalent Si atoms to form a mixture of face and edge-sharing ErSi12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Er–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Si atoms. All Pd–Si bond lengths are 2.40 Å. Si is bonded in a 1-coordinate geometry to six Er, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si3 by Materials Project

Er2Si3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Er–Si bond distances ranging from 2.94–3.09 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Er–Si bond distances ranging from 2.92–3.04 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Er and one Si atom. The Si–Si bond length is 2.31 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Er and three Si atoms. Both Si–Si bond lengths are 2.36 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Er and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4MgGe4 by Materials Project

MgEr4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.74–3.12 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.96–3.27 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.82–3.04 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Er, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Er, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Er, and one Ge atom. The Ge–Ge bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Ge3C by Materials Project

Er5Ge3C 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 Ge atoms. All Er–Ge bond lengths are 3.02 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Er–Ge bond distances ranging from 2.98–3.57 Å. Both Er–C bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to nine Er atoms. C is bonded to six equivalent Er atoms to form face-sharing CEr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga3(Fe7C)2 by Materials Project

Er2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.05–3.30 Å. There are two shorter (3.31 Å) and one longer (3.37 Å) Er–Ga bond lengths. Both Er–C bond lengths are 2.49 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Er, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.75 Å. There are two shorter (2.65 Å) and one longer (2.66 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Er, seven Fe, and two equivalent Ga atoms to form FeEr3Ga2Fe7 cuboctahedra that share corners with four equivalent FeEr3Ga2Fe7 cuboctahedra, corners with five GaEr2Fe10 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, an edgeedge with one FeEr3Ga2Fe7 cuboctahedra, edges with three GaEr2Fe10 cuboctahedra, a faceface with one FeEr3Ga2Fe7 cuboctahedra, faces with three GaEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.61 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.58 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. Both Fe–Ga bond lengths are 2.44 Å. The Fe–C bond length is 1.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Er and ten Fe atoms to form distorted GaEr2Fe10 cuboctahedra that share corners with four equivalent GaEr2Fe10 cuboctahedra, corners with six equivalent FeEr3Ga2Fe7 cuboctahedra, edges with two equivalent FeEr3Ga2Fe7 cuboctahedra, faces with two equivalent FeEr3Ga2Fe7 cuboctahedra, faces with four equivalent GaEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Er and ten Fe atoms to form distorted GaEr2Fe10 cuboctahedra that share corners with two equivalent FeEr3Ga2Fe7 cuboctahedra, corners with four GaEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Ga2Fe7 cuboctahedra, faces with two equivalent FeEr3Ga2Fe7 cuboctahedra, faces with four GaEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with two equivalent GaEr2Fe10 cuboctahedra, corners with four equivalent FeEr3Ga2Fe7 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with two equivalent FeEr3Ga2Fe7 cuboctahedra, and faces with four GaEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Development of Analysis Methods that Integrate Numeric and Textual Equipment Reliability Data

Within the Light Water Reactor Sustainability (LWRS) program, the Risk-Informed Systems Analysis (RISA) Pathway is performing collaborative research on the development and deployment of technologies designed to assist operating nuclear power plants (NPPs) to reduce operating costs improve plant reliability and availability. One of the RISA research areas is focusing on the development of methods and tools designed to optimize plant operations (e.g., maintenance/replacement schedules, optimal maintenance postures for plant structures, systems, and components [SSCs]) in a manner that is more cost effective than current approaches and makes better use of available SSC health data. The Risk-Informed Asset Management (RIAM) project targets this research area by creating a direct bridge between component equipment reliability (ER) data and system engineer decision making regarding maintenance activity scheduling and component aging management. In this respect, one challenge that NPP system engineers are facing is that the amount of ER data being continuously generated is not only extremely large in size, but it comes in different forms: textual (e.g., condition or maintenance reports) and numeric (e.g., generated by monitoring systems). All these data elements provide them with valuable insights and information regarding: 1) the discovery of anomalous behaviors or degradation trends, 2) the identification of the possible causes behind such behaviors/trends, and 3) the prediction of their direct consequences. However, several challenges have proved to be roadblocks to this process. While some of these challenges are technical in nature (i.e., data are often distributed over several physical servers/databases), others are conceptual in nature: data elements come in different formats (e.g., numeric or textual), and measured values have different scales (e.g., vibration spectra and oil temperature). The activities performed by the RIAM project during FY23 directly tackles the need to simultaneously integrate the analysis of ER data in all its forms, numeric and textual. Note that such task has never been performed before due to the complexity of the systems under consideration but, most importantly, because of the technical challenges behind the harmonization of ER data formats and the lack of adequate computational methods to analyze them. Our approach borrows ideas and concepts from the medical field where integration of several data sources is vital to assist medical practitioners to perform correct diagnosis and indicate optimal treatments. In our view a NPP asset is equivalent to a patient in a medical context. The main difference is the complexity of a human body is a magnitude more complex when compared to typical assets commonly present in NPPs (e.g., centrifugal pumps, or motor operated valves). This simplifies our first requirement when analyzing heterogenous ER data formats: to put data into “context”. Context is here intended as the additional piece of information that is needed by ER data analysis tools to understand what these data elements are referring to, i.e., which king of knowledge they are generating. In our context, this knowledge can be translated into models that capture the form and functional architecture of assets/systems, their dependencies, and how they interact. These models actually emulate the knowledge that that NPP system engineers possess about assets and systems; this is their key of success when analyzing ER data, their challenge is ability to handle large amount of data. Here, we employ model-based system engineering (MBSE) models of systems and assets to represent and capture their architecture and functional, i.e. cause-effect, relations. Then, ER data elements are processed by identifying first of all which elements of the developed MBSE elements they are referring to. For numeric ER data this task is fairly easy since it is possible to precisely pinpoint what MBSE elements the corresponding sensor are observing (e.g., bearing temperature of a centrifugal pump). Task is much harder for textual data since the information contained in issue or maintenance reports needs to “be understood” by a computational tool. Here we called this process as “knowledge extraction”. Once again, we borrow the experience in the medical field where methods to extract knowledge from textual data have been developed in the past decade. The missing element for us is the availability of a complete dictionary of NPP related concepts (in addition to the MBSE models presented earlier) that can put “text into context”. In FY23, such dictionary has been developed along with all the computational elements required for knowledge extraction. Lastly, once numeric and textual ER data elements have been processed and “understood”, then the last step is the discovery of possible cause-effect relations among them. This is performed by observing if a logical connection through the MBSE models exists, and if the

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