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DOE OSTI2020

Materials Data on AgH3O2 by Materials Project

AgH3O2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of four AgH3O2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAgBr3 by Materials Project

AgTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent TlBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.70 Å) and two longer (2.71 Å) Ag–Br bond lengths. Tl1+ is bonded to twelve Br1- atoms to form TlBr12 cuboctahedra that share corners with twelve equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of Tl–Br bond distances ranging from 3.74–3.92 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCo6(AgO12)2 by Materials Project

SmLa7Co6(AgO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.68–2.81 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.84 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.81 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent AgO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.82 Å. There are five inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent AgO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent AgO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.05 Å) and two longer (2.07 Å) Ag–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.67+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.67+, and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.67+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.67+, and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, three La3+, one Co+3.67+, and one Ag1+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.67+, and one Ag1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Sm4Co7AgO24 by Materials Project

Sm4La4Co7AgO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.66–2.74 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.74 Å. In the third Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.66–2.70 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.77 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.77 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.77 Å. There are five inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.92–1.95 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.82–1.93 Å. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fifth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.90 Å) and five longer (1.91 Å) Co–O bond length. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six CoO6 octahedra, faces with four SmO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ag–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.29+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Co+3.29+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.29+, and one Ag1+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.29+, and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Ni7AgO24 by Materials Project

Sm3La5Ni7AgO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.79 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.75 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.80 Å. There are five inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.95 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. In the fifth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ag–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ni+3.29+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ni+3.29+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Ni+3.29+ atoms to form distorted face-sharing OLa4Ni2 octahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Ni+3.29+, and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Ni+3.29+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ni+3.29+, and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the fourteenth O2- site, O2- is bonded to one Sm3+, three La3+, and two Ni+3.29+ atoms to form distorted face-sharing OLa3SmNi2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SBr by Materials Project

Ag3SBr is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.51 Å. There are a spread of Ag–Br bond distances ranging from 2.90–3.67 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and three Br1- atoms. Both Ag–S bond lengths are 2.50 Å. There are a spread of Ag–Br bond distances ranging from 3.17–3.56 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Br1- atoms. Both Ag–S bond lengths are 2.48 Å. Both Ag–Br bond lengths are 3.24 Å. S2- is bonded to six Ag1+ atoms to form SAg6 octahedra that share corners with six equivalent SAg6 octahedra and faces with four equivalent BrAg12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded to twelve Ag1+ atoms to form BrAg12 cuboctahedra that share corners with four equivalent BrAg12 cuboctahedra, faces with two equivalent BrAg12 cuboctahedra, and faces with eight equivalent SAg6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ag9(SbS3)4 by Materials Project

K3Ag9(SbS3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.38 Å) and four longer (3.54 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.65 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.38 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.82 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two K1+, four Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two K1+, three Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ag1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgC4(BrO)2 by Materials Project

AgCO2C(BrC)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight bromomethane molecules; four methane molecules; and two AgCO2 ribbons oriented in the (0, 1, 0) direction. In each AgCO2 ribbon, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.59 Å. C+1.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one C+1.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one C+1.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAgO3 by Materials Project

AgNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.42–2.87 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.53–2.82 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–2.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2As3S6N by Materials Project

Ag2As3NS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.53 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.37 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the second As+4.33+ site, As+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.32 Å. In the third As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. N3- is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of N–S bond distances ranging from 3.46–3.78 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ag1+, two As+4.33+, and one N3- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two As+4.33+, and one N3- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two As+4.33+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As+4.33+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Upcycling Low Linear Density Polyethylene Waste into Turbostratic Graphene for High Mass Loading Supercapacitors

In this work, LLDPE was upcycled into a high quality turbostratic graphene using a pre-treatment step to oxidatively crosslink the polymer with the assistance of solid additives (KCl and K2CO3) that improve crosslinking by increasing the effective surface area of the polymer melt during processing. After this pretreatment step, the crosslinked polymer could then be carbonized and catalytically graphenized between 400-950 °C without complete decomposition of the material. The LLDPE derived graphene (LLDPE-G) obtained from this process has a Brunauer–Emmett–Teller (BET) specific surface area, up to 1800 m2g-1 and average Raman ID/IG and I2D/IG ratios of 0.85 and 0.57, respectively, indicating high quality graphene. When used as an electrode material in symmetric supercapacitors, LLDPE-G possesses an outstanding specific capacitance up to 175 Fg-1 at a mass loading of 20 mgcm-2, which is two times the commercial requirement, yielding an excellent areal capacitance of 3.5 Fcm-2. Moreover, LLDPE-G exhibits exceptional cycling stability with a capacitance retention of 95.8% after 100,000 cycles at a current density of 4.0 Ag-1. Additionally, the KCl and K2CO3 were recycled and reused over 3 complete cycles to make new LLDPE-G with the material quality and electrocapacitive performance retained and verified after each cycle. Our approach creates new opportunities for upcycling not only waste LLDPE but also other varieties of PE to high value graphene materials.

Gao, Yuan [NETL Site Support Contractor, National ↗
NASA NTRS2005

Artificial Gravity Research Project

Protecting the health, safety, and performance of exploration-class mission crews against the physiological deconditioning resulting from long-term weightlessness during transit and long-term hypogravity during surface operations will require effective, multi-system countermeasures. Artificial gravity (AG), which would replace terrestrial gravity with inertial forces generated by rotating the transit vehicle or by a human centrifuge device within the transit vehicle or surface habitat, has long been considered a potential solution. However, despite its attractiveness as an efficient, multi-system countermeasure and its potential for improving the environment and simplifying operational activities (e.g., WCS, galley, etc.), much still needs to be learned regarding the human response to rotating environments before AG can be successfully implemented. This paper will describe our approach for developing and implementing a rigorous AG Research Project to address the key biomedical research questions that must be answered before developing effective AG countermeasure implementation strategies for exploration-class missions. The AG Research Project will be performed at JSC, ARC, extramural academic and government research venues, and international partner facilities maintained by DLR and IMBP. The Project includes three major ground-based human research subprojects that will lead to flight testing of intermittent short-radius AG in ISS crewmembers after 201 0, continuous long-radius AG in CEV crews transiting to and from the Moon, and intermittent short-radius AG plus exercise in lunar habitats. These human ground-based subprojects include: 1) a directed, managed international short-radius project to investigate the multi-system effectiveness of intermittent AG in human subjects deconditioned by bed rest, 2) a directed, managed long-radius project to investigate the capacity of humans to live and work for extended periods in rotating environments, and 3) a focused, investigator-initiated project to investigate system-specific adaptation to and from rotating environments. The AG Research Project also includes two major animal research subprojects: 1) a directed, managed ground-based subproject using rodents and, possibly, sub-human primates, to address mechanistic issues that cannot be studied in humans, to rapidly develop higher sample numbers than can be achieved in the human subprojects, and to establish feasible parameter operating bands to reduce the breadth of the human subprojects, and 2) a flight subproject using rodents to estimate the physiological effects of long term exposure to hypogravity and to investigate the effects of contamination by terrestrial gravity in estimating AG effectiveness. The animal flight subproject would be performed aboard ISS using the CAM module in approximately the 2008-201 1 timeframe. The paper will first present an overview of the key biomedical research questions to be answered. It will then describe the overall approaches to be utilized in developing and implementing the AG Research Project, including definition of the intended scientific research, management and development approaches, identification of roles and responsibilities, risk management, and definition of project deliverables. The primary focus of the paper will be on the first of the three ground-based human research subprojects, since it is the only one currently in development and is scheduled to start active subject investigations in April of 2005.

Kamman, Michelle R.↗
NASA NTRS1993

He 3-519 - A peculiar post-LBV, pre-WN star?

We report IUE and ground-based data indicating that the star He 3-519 has a distance of roughly 8 kpc and an absolute bolometric magnitude of about -11, comparable to AG Car. Its luminosity, spectrum, and large, massive circumstellar shell indicate that this may be a post-LBV object which has not yet become a full-fledged WN star. One notable peculiarity of He 3-519 is its prominent Fe III (?) 3008 A emission; the reason why this feature is so bright in this star's dense envelope or wind, but not in other related stars, is not yet clear.

Davidson, Kris↗
DOE OSTI2020

Materials Data on CrAgS2 by Materials Project

AgCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three AgCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.27 Å) and three longer (2.28 Å) Cr–S bond lengths. Ag1+ is bonded in a distorted single-bond geometry to one S2- atom. The Ag–S bond length is 3.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAg4(SbS3)2 by Materials Project

MnAg4(SbS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent AgS4 trigonal pyramids and edges with two equivalent AgS4 trigonal pyramids. There are a spread of Mn–S bond distances ranging from 2.57–2.63 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent MnS6 octahedra, corners with two equivalent AgS4 trigonal pyramids, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of Ag–S bond distances ranging from 2.63–2.72 Å. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded to one Mn2+, two Ag1+, and one Sb3+ atom to form distorted corner-sharing SMnAg2Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Ag(AsO4)3 by Materials Project

AgCu4(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent AgO8 hexagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.49–2.78 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, edges with two equivalent AgO8 hexagonal bipyramids, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.94 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with four equivalent CuO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–58°. There is three shorter (1.73 Å) and one longer (1.76 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+, two Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+, two Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Cyclotron production of a 204 Bi/ 204m Pb generator by 24 MeV proton irradiation of natural Pb foil targets

This work focuses on the formation of a generator of 204 Bi/ 204m Pb for future applications in perturbed angular correlation spectroscopy and biological radiotracing with lead and bismuth isotopes. Generators were formed from the irradiation of natural Pb targets with 24 MeV protons producing 203,204,205,206,207 Bi that were rapidly dissolved in 3 M HNO 3 and 30 % H 2 O 2 and exchanged into a 0.1 M HCl matrix. Use of 100 mg anion exchange resin (AG 1-x8) allowed 203,204m Pb to be eluted in 600 μL of 0.1 M HCl. Furthermore, the longer-lived 205,206 Bi were eluted in 5 mL or 3 mL of either 0.25 M sodium acetate buffer pH 4.4 or 1.0 M H 2 SO 4 . Initial radiolabeling was conducted with eluted 206 Bi using DTPA and DOTA and 203 Pb using TCMC-Azide.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Materials Data on Mg3Ag2(GeO4)3 by Materials Project

Mg3Ag2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.35 Å) Mg–O bond lengths. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ag–O bond lengths are 2.18 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ag3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗