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DOE OSTI2020

Materials Data on Al2Re3B by Materials Project

Re3Al2B crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Re is bonded in a 2-coordinate geometry to eight equivalent Re, four equivalent Al, and two equivalent B atoms. There are four shorter (2.83 Å) and four longer (2.92 Å) Re–Re bond lengths. There are two shorter (2.51 Å) and two longer (2.73 Å) Re–Al bond lengths. Both Re–B bond lengths are 2.74 Å. Al is bonded in a 12-coordinate geometry to six equivalent Re, three equivalent Al, and three equivalent B atoms. All Al–Al bond lengths are 2.61 Å. All Al–B bond lengths are 2.35 Å. B is bonded to six equivalent Re and six equivalent Al atoms to form distorted face-sharing BAl6Re6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4Si7 by Materials Project

Re4Si7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.67 Å. In the second Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.42–2.54 Å. In the third Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.49–2.65 Å. In the fourth Re3+ site, Re3+ is bonded in a distorted q6 geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.50–2.70 Å. In the fifth Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.50–2.68 Å. In the sixth Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.53 Å. In the seventh Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.50–3.08 Å. In the eighth Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.49–2.60 Å. There are fourteen inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.75 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four Si+1.71- atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and four Si+1.71- atoms. There are two shorter (2.65 Å) and two longer (2.68 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four Si+1.71- atoms. Both Si–Si bond lengths are 2.63 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to four Re3+ and three Si+1.71- atoms. There are one shorter (2.39 Å) and two longer (2.87 Å) Si–Si bond lengths. In the sixth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are one shorter (2.55 Å) and two longer (2.64 Å) Si–Si bond lengths. In the seventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and four Si+1.71- atoms. There are two shorter (2.55 Å) and one longer (2.61 Å) Si–Si bond lengths. In the eighth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.65 Å. In the ninth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. In the tenth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms. In the eleventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and four Si+1.71- atoms. In the twelfth Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to three Re3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.84 Å. In the thirteenth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. In the fourteenth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReO2F3 by Materials Project

ReO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ReO2F3 ribbons oriented in the (1, 0, 0) direction. In two of the ReO2F3 ribbons, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.15 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.16 Å) Re–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In two of the ReO2F3 ribbons, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is one shorter (1.70 Å) and one longer (1.71 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.87–2.17 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReSeCl by Materials Project

ReSeCl crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two ReSeCl sheets oriented in the (0, 1, 0) direction. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are one shorter (2.36 Å) and two longer (2.44 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form ReSe3Cl2 square pyramids that share a cornercorner with one ReSe3Cl2 square pyramid and edges with four ReSe4Cl square pyramids. There are one shorter (2.51 Å) and two longer (2.53 Å) Re–Se bond lengths. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Cl bond lengths. In the third Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form ReSe3Cl2 square pyramids that share a cornercorner with one ReSe3Cl2 square pyramid and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.50–2.55 Å. There are one shorter (2.53 Å) and one longer (2.55 Å) Re–Cl bond lengths. In the fourth Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form edge-sharing ReSe4Cl square pyramids. All Re–Se bond lengths are 2.54 Å. The Re–Cl bond length is 2.40 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(ReO6)2 by Materials Project

Dy5(ReO6)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent DyO6 octahedra, an edgeedge with one DyO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Dy–O bond distances ranging from 2.28–2.42 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.50 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.22 Å) and four longer (2.32 Å) Dy–O bond lengths. In the fourth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent DyO6 octahedra, an edgeedge with one DyO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Dy–O bond distances ranging from 2.28–2.43 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.49 Å. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent DyO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Re+4.50+ atom to form distorted ODy3Re tetrahedra that share corners with ten ODy3Re tetrahedra, a cornercorner with one ODy2Re2 trigonal pyramid, edges with four ODy3Re tetrahedra, and an edgeedge with one ODy2Re2 trigonal pyramid. In the second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with twelve ODy3Re tetrahedra, a cornercorner with one ODy2Re2 trigonal pyramid, and edges with four ODy4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Re+4.50+ atoms. In the fourth O2- site, O2- is bonded to two Dy3+ and two equivalent Re+4.50+ atoms to form distorted ODy2Re2 tetrahedra that share corners with eight ODy4 tetrahedra, edges with four ODy3Re tetrahedra, and an edgeedge with one ODy2Re2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Dy3+ and two equivalent Re+4.50+ atoms to form distorted ODy2Re2 trigonal pyramids that share corners with eight ODy3Re tetrahedra and edges with five ODy2Re2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Re+4.50+ atoms. In the seventh O2- site, O2- is bonded to three Dy3+ and one Re+4.50+ atom to form distorted ODy3Re tetrahedra that share corners with eleven ODy3Re tetrahedra, edges with four ODy3Re tetrahedra, and an edgeedge with one ODy2Re2 trigonal pyramid. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eleven ODy3Re tetrahedra, corners with two equivalent ODy2Re2 trigonal pyramids, and edges with four ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Re2Si)2 by Materials Project

Y(Re2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to twelve equivalent Re and six equivalent Si atoms. There are four shorter (3.23 Å) and eight longer (3.35 Å) Y–Re bond lengths. There are four shorter (3.02 Å) and two longer (3.05 Å) Y–Si bond lengths. Re is bonded to three equivalent Y, six equivalent Re, and three equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ReY3Re6Si3 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.60–2.83 Å. There are one shorter (2.45 Å) and two longer (2.56 Å) Re–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReN2 by Materials Project

CsReN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two Cs1+ and twelve N3- atoms. There are one shorter (3.78 Å) and one longer (3.79 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.46–3.75 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two Cs1+ and twelve N3- atoms. There are one shorter (3.77 Å) and one longer (3.79 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.45–3.74 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and twelve N3- atoms. The Cs–Cs bond length is 3.79 Å. There are a spread of Cs–N bond distances ranging from 3.46–3.73 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and twelve N3- atoms. The Cs–Cs bond length is 3.78 Å. There are a spread of Cs–N bond distances ranging from 3.47–3.72 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. There are one shorter (3.74 Å) and one longer (3.77 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.39–3.84 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Cs1+ and twelve N3- atoms. There are one shorter (3.73 Å) and one longer (3.76 Å) Cs–Cs bond lengths. There are a spread of Cs–N bond distances ranging from 3.38–3.84 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to four Cs1+ and twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.37–3.87 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent Cs1+ and ten N3- atoms. There are a spread of Cs–N bond distances ranging from 3.37–3.71 Å. There are eight inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the third Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 1.88 Å. In the fourth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the fifth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Re–N bond length. In the sixth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 1.89 Å. In the seventh Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. All Re–N bond lengths are 1.88 Å. In the eighth Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.89 Å) Re–N bond length. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to five Cs1+ and two Re5+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to five Cs1+ and two Re5+ atoms. In the thirteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fourteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms. In the sixteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Re2Si)2 by Materials Project

Sm(Re2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to twelve equivalent Re and six equivalent Si atoms. There are four shorter (3.25 Å) and eight longer (3.37 Å) Sm–Re bond lengths. There are four shorter (3.03 Å) and two longer (3.07 Å) Sm–Si bond lengths. Re is bonded to three equivalent Sm, six equivalent Re, and three equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ReSm3Re6Si3 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.63–2.83 Å. There are one shorter (2.46 Å) and two longer (2.58 Å) Re–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Re2N by Materials Project

Zr4Re2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Re atoms. All Zr–Re bond lengths are 2.71 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four equivalent Re and two equivalent N atoms. There are two shorter (2.97 Å) and two longer (3.25 Å) Zr–Re bond lengths. Both Zr–N bond lengths are 2.34 Å. Re is bonded in a 12-coordinate geometry to nine Zr and three equivalent Re atoms. All Re–Re bond lengths are 2.94 Å. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Re2Si)2 by Materials Project

Gd(Re2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to twelve equivalent Re and six equivalent Si atoms. There are four shorter (3.25 Å) and eight longer (3.35 Å) Gd–Re bond lengths. There are four shorter (3.03 Å) and two longer (3.04 Å) Gd–Si bond lengths. Re is bonded to three equivalent Gd, six equivalent Re, and three equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ReGd3Re6Si3 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.83 Å. There are one shorter (2.46 Å) and two longer (2.56 Å) Re–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2VRe3 by Materials Project

Zr2VRe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Re atoms. There are one shorter (3.20 Å) and three longer (3.26 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 3.12 Å. There are three shorter (3.08 Å) and six longer (3.11 Å) Zr–Re bond lengths. V is bonded to six equivalent Zr and six equivalent Re atoms to form VZr6Re6 cuboctahedra that share corners with twelve equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent VZr6Re6 cuboctahedra, faces with two equivalent VZr6Re6 cuboctahedra, and faces with eighteen equivalent ReZr6V2Re4 cuboctahedra. All V–Re bond lengths are 2.64 Å. Re is bonded to six equivalent Zr, two equivalent V, and four equivalent Re atoms to form distorted ReZr6V2Re4 cuboctahedra that share corners with four equivalent VZr6Re6 cuboctahedra, corners with fourteen equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent ReZr6V2Re4 cuboctahedra, faces with six equivalent VZr6Re6 cuboctahedra, and faces with twelve equivalent ReZr6V2Re4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.69 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Understanding Fundamental Mechanisms Behind Anomalous Segregation Behavior at Grain Boundaries during Diffusional Creep

Recent experimental studies in a nickel (Ni)-rhenium (Re) alloy demonstrated anisotropic elemental segregation around grain boundaries (GBs) while under tensile strain. Some GBs showed Re enrichment, while others showed Re depletion. We hypothesize that differing vacancy fluxes to GBs, caused by the anisotropic elastic stresses generated within the polycrystal, results in anisotropic creep-induced segregation (CIS) and grain growth. Using molecular dynamics simulations, we developed a mechanistic understanding of CIS and determined the contribution of elastic stresses and grain growth in Ni-Re alloys. We find that the stress state of the GB significantly changes the segregation energy profile for Re atoms, leading to significant Re redistribution. Further, as the GB migrates, the segregation/desegregation tendency of Re leads to bands of Re enrichment/depletion. Our results have important consequences for the quantitative predictions of diffusion creep and for the design of high-temperature creep-resistant Ni alloys.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

Microstructural evolution and transmutation in tungsten under ion and neutron irradiation

This study aims to compare the effects of neutron and self-ion irradiation on the mechanical properties and microstructural evolution in W. Neutron irradiation at the HFR reactor to 1.67 dpa at 800 °C resulted in the formation of large Re and Os rich clusters and voids. The post-irradiation composition was measured using APT and verfified against FISPACT modelling. The measured Re and Os concentration was used to create alloys with equivalent concentrations of Re and Os. These alloys were exposed to self-ion irradiation to a peak dose of 1.7 dpa at 800 °C. APT showed that self-ion irradiation leads to the formation of small Os clusters, wheras under neutron irradiation large Re/Os clusters form. Voids are formed by both ion and neutron irradiation, but the voids formed by neutron irradiation are larger. By comparing the behaviour of W-1.4Re and W-1.4Re-0.1Os, suppression of Re cluster formation was observed. Irradiation hardening was measured using nanoindentation and was found to be 2.7 GPa, after neutron irradiation and 1.6 GPa and 0.6 GPa for the self-ion irradiated W-1.4Re and W-1.4Re-0.1Os. The higher hardening is attributed to the barrier strength of large voids and Re/Os clusters that are observed after neutron irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis and molecular structure of perhalogenated rhenium-oxo corroles

Abstract As part of our efforts to develop rhenium-oxo corroles as photosensitizers for oxygen sensing and photodynamic therapy, we investigated the potential β -perhalogenation of five ReO meso -tris( para -X-phenyl)corroles, Re[T p XPC](O) (X = CF 3 , H, F, CH 3 , and OCH 3 ), with elemental chlorine and bromine. With Cl 2 , β -octachlorinated products Re[Cl 8 T p XPC](O) were rapidly obtained for X = CF 3 , H, and CH 3 , but X = OCH 3 resulted in overchlorination on the meso -aryl groups. Full β -octabromination proved slower relative to Cu and Ir corroles, but the desired Re[Br 8 T p XPC](O) products were finally obtained for X = H and F after a week at room temperature. For X = CH 3 and OCH 3 , these conditions led to undecabrominated products Re[Br 11 T p XPC](O). Compared to the β -unsubstituted starting materials, the β -octahalogenated products were found to exhibit sharp 1 H NMR signals at room temperature, indicating that the aryl groups are locked in place by the β -halogens, and substantially redshifted Soret and Q bands. Single-crystal X-ray structures of Re[Cl 8 T p CF 3 PC](O), Re[Cl 8 T p CH 3 PC](O), and Re[Br 8 T p FPC](O) revealed mild saddling for one Cl 8 structure and the Br 8 structure. These structural variations, however, appear too insignificant to explain the slowness of the β -octabromination protocols, which seems best attributed to the deactivating influence of the high-valent Re center.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Microbial inoculum effects on the rumen epithelial transcriptome and rumen epimural metatranscriptome in calves

Manipulation of the rumen microbial ecosystem in early life may affect ruminal fermentation and enhance the productive performance of dairy cows. The objective of this experiment was to evaluate the effects of dosing three different types of microbial inoculum on the rumen epithelium tissue (RE) transcriptome and the rumen epimural metatranscriptome (REM) in dairy calves. For this objective, 15 Holstein bull calves were enrolled in the study at birth and assigned to three different intraruminal inoculum treatments dosed orally once weekly from three to six weeks of age. The inoculum treatments were prepared from rumen contents collected from rumen fistulated lactating cows and were either autoclaved (control; ARF), processed by differential centrifugation to create the bacterial-enriched inoculum (BE), or through gravimetric separation to create the protozoal-enriched inoculum (PE). Calves were fed 2.5 L/d pasteurized waste milk 3x/d from 0 to 7 weeks of age and texturized starter until euthanasia at 9 weeks of age, when the RE tissues were collected for transcriptome and microbial metatranscriptome analyses, from four randomly selected calves from each treatment. The different types of inoculum altered the RE transcriptome and REM. Compared to ARF, 9 genes were upregulated in the RE of BE and 92 in PE, whereas between BE and PE there were 13 genes upregulated in BE and 114 in PE. Gene ontology analysis identified enriched GO terms in biological process category between PE and ARF, with no enrichment between BE and ARF. The RE functional signature showed different KEGG pathways related to BE and ARF, and no specific KEGG pathway for PE. We observed a lower alpha diversity index for RE microbiome in ARF (observed genera and Chao1 (p < 0.05)). Five microbial genera showed a significant correlation with the changes in host gene expression: Roseburia (25 genes), Entamoeba (two genes); Anaerosinus, Lachnospira, and Succiniclasticum were each related to one gene. sPLS-DA analysis showed that RE microbial communities differ among the treatments, although the taxonomic and functional microbial profiles show different distributions. Co-expression Differential Network Analysis indicated that both BE and PE had an impact on the abundance of KEGG modules related to acyl-CoA synthesis, type VI secretion, and methanogenesis, while PE had a significant impact on KEGGs related to ectoine biosynthesis and D-xylose transport. Our study indicated that artificial dosing with different microbial inocula in early life alters not only the RE transcriptome, but also affects the REM and its functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Neutral rhenium( i ) tricarbonyl complexes with sulfur-donor ligands: anti-proliferative activity and cellular localization

Rhenium(I) tricarbonyl complexes are widely studied for their cell imaging properties and anti-cancer and anti-microbial activities, but the complexes with S-donor ligands remain relatively unexplored. A series of six fac-[Re(NN)(CO) 3 (SR)] complexes, where (NN) is 2,2'-bipyridyl (bipy) or 1,10-phenanthroline (phen), and RSH is a series of thiocarboxylic acid methyl esters, have been synthesized and characterized. Cellular uptake and anti-proliferative activities of these complexes in human breast cancer cell lines (MDA-MB-231 and MCF-7) were generally lower than those of the previously described fac-[Re(NN)(CO) 3 (OH 2 )]+ complexes; however, one of the complexes, fac-[Re(CO) 3 (phen)(SC(Ph)CH 2 C(O)OMe)] (3b), was active (IC 50 ~ 10 μM at 72 h treatment) in thiol-depleted MDA-MB-231 cells. Moreover, unlike fac-[Re(CO) 3 (phen)(OH 2 )]+, this complex did not lose activity in the presence of extracellular glutathione. Taken together these properties show promise for further development of 3b and its analogues as potential anti-cancer drugs for co-treatment with thiol-depleting agents. Conversely, the stable and non-toxic complex, fac-[Re(bipy)(CO) 3 (SC(Me)C(O)OMe)] (1a), predominantly localized in the lysosomes of MDA-MB-231 cells, as shown by live cell confocal microscopy (λ ex = 405 nm, λ em = 470–570 nm). It is strongly localized in a subset of lysosomes (25 μM Re, 4 h treatment), as shown by co-localization with a Lysotracker dye. Longer treatment times with 1a (25 μM Re for 48 h) resulted in partial migration of the probe into the mitochondria, as shown by co-localization with a Mitotracker dye. These properties make complex 1a an attractive target for further development as an organelle probe for multimodal imaging, including phosphorescence, carbonyl tag for vibrational spectroscopy, and Re tag for X-ray fluorescence microscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Parametric study of Alfvénic instabilities driven by runaway electrons during the current quench in DIII-D

Abstract To avoid or mitigate runaway electron (RE) beams in ITER, RE-driven instabilities are actively studied as a complimentary technique to massive material injection. In this work we report experimental dependencies of Alfvénic instabilities driven by REs during the current quench in DIII-D on plasma and material injection parameters. These instabilities, observed in the frequency range of 0.1–3 MHz, correlate with increased RE loss and thus may play a role in non-sustained RE beams. It was found that as the toroidal magnetic field ( B T ) decreases, the RE population becomes more energetic, the energy of instabilities increases, and no RE beam is observed when the maximum energy of REs exceeds 15 MeV (or when B T is below 1.8 T). Analysis of disruptions at plasma core temperature ( T e ) of 1 keV and 8 keV shows that the RE population is much less energetic (with the maximum energy of only about 3 MeV) when T e is high, and no instabilities are observed in this case. Besides disruptions above caused by Ar injection, cases with Ne and D 2 injections were also studied. Both Ne and D 2 injections cause no sustained RE beams, however, for different reasons. Measurements of the instability polarization indicate that it is of predominantly compressional nature at the edge, which is consistent with modeling suggesting excitation of compressional Alfvén eigenmodes. However, drive of global Alfvén eigenmodes is also possible at low frequencies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗