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Materials Data on Nd5Ti4GaO17 by Materials Project

Nd5Ti4GaO17 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.86 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.85 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.55 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.55 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–3.01 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.48 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.47 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.74 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.65 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of Ti–O bond distances ranging from 1.83–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of Ti–O bond distances ranging from 1.80–2.21 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.42 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ti–O bond distances ranging from 1.84–2.35 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of Ga–O bond distances ranging from 1.92–2.31 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with three ONd2Ti2 tetrahedra and an edgeedge with one ONd3Ti tetrahedra. In the tenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with three ONd2Ti2 tetrahedra and edges with two equivalent ONd3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+, one Ti4+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Ga3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Ga3+ atom to form distorted edge-sharing ONd2TiGa tetrahedra. In the twenty-second O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Ga3+ atom to form distorted ONd2TiGa tetrahedra that share corners with two equivalent ONd2Ti2 tetrahedra and an edgeedge with one ONd2TiGa tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Ga3+ atom. In the twenty-ninth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share a cornercorner with one ONd2Ti2 tetrahedra and edges with three ONd3Ti tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ti4+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted ONd2Ti2 tetrahedra that share corners with four ONd3Ti tetrahedra and an edgeedge with one ONd2Ti2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMgBO3F by Materials Project

BaMgBO3F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.18 Å. There are a spread of Ba–F bond distances ranging from 2.73–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.02 Å. There are a spread of Ba–F bond distances ranging from 2.80–3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.96 Å. There are one shorter (2.94 Å) and one longer (2.96 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. There are a spread of Ba–F bond distances ranging from 2.73–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.37 Å. There are a spread of Ba–F bond distances ranging from 2.68–3.17 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. There are a spread of Ba–F bond distances ranging from 2.68–3.14 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.24 Å. There are one shorter (2.94 Å) and one longer (3.07 Å) Ba–F bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.90 Å. There are a spread of Ba–F bond distances ranging from 2.84–3.12 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.88 Å. There are a spread of Ba–F bond distances ranging from 2.79–3.09 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.88 Å. There are one shorter (2.86 Å) and one longer (3.00 Å) Ba–F bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.71–2.85 Å. The Ba–F bond length is 2.89 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. There are one shorter (2.90 Å) and one longer (3.18 Å) Ba–F bond lengths. There are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.26 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. There are one shorter (2.07 Å) and one longer (2.09 Å) Mg–F bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. There are one shorter (2.04 Å) and one longer (2.12 Å) Mg–F bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Mg–O bond distances ranging from 1.99–2.21 Å. There are one shorter (2.05 Å) and one longer (2.13 Å) Mg–F bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mg–O bond distances ranging from 1.96–2.25 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Mg–F bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Mg–F bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mg–O bond distances ranging from 1.96–2.24 Å. There are one shorter (2.06 Å) and one longer (2.08 Å) Mg–F bond lengths. In the ninth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Mg–F bond lengths. In the tenth Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Mg–O bond distances ranging from 1.95–2.27 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Mg–F bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. There are one shorter (2.04 Å) and one longer (2.15 Å) Mg–F bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mg–F bond lengths. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Mg2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Mg2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4Mo4O19 by Materials Project

Mo4Ni4O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are four inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.15 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.15 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MoO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. In the fourth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MoO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ni+3.50+ and one O2- atom. The O–O bond length is 2.88 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ni+3.50+ and one O2- atom. The O–O bond length is 2.97 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, two Ni+3.50+, and one O2- atom. The O–O bond length is 3.09 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiV2O6 by Materials Project

LiTiV2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five VO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.81–2.07 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one V+3.50+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent V+3.50+ atoms to form OLi2TiV2 square pyramids that share corners with four equivalent OLi2V3 square pyramids and edges with four OLi2TiV2 square pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa4(CoO3)5 by Materials Project

BaLa4(CoO3)5 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.63–3.04 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.01 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.14 Å. There are three inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.87–2.09 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Co–O bond distances ranging from 1.86–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Co+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.20+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

E-Tunnel Wastewater Discharge Permit Quarterly Monitoring Report

Monitoring and sampling activities are performed at the E-Tunnel Wastewater Disposal System (ETDS) in accordance with the requirements of Water Pollution Control (WPC) Permit NEV 96021, Revision 1, which is effective October 1, 2013. Although the end date of the WPC permit is September 21, 2018, provided Nevada Division of Environmental Protection (NDEP), in a letter date September 21, 2018, provided guidance that indicated the WPC Permit NEV 96021, Revision 1, is in effect until NDEP notifies the U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office otherwise. This QMR includes the results of monthly inspections and monitoring for April, May, and June 2020. Monthly inspections and monitoring were conducted on April 21, May 28, and June 24 2020. Inspections include a visual assessment of the berms, ponding, water levels relative to the overflow pipes, tunneling or burrowing into the berms, seeps at the toe of the berms, deep-rooting botanicals on the berms, and fencing. Monthly monitoring includes measurements of the instantaneous flow rate, hydrogen ion activity (pH), and specific conductance of the ETDS discharge.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Information Products & Communication Materials for SSEB, SGA, SLC and Partners [Slides]

Contents include the following: 1) Southeastern Regional Carbon Sequestration Partnership (SECARB)–Southern States Energy Board's 48th Annual Meeting, August 8, 2008; 2) Southern States Energy Board Carbon Management Program SSEB Associate Members Meeting, August 21, 2009; 3) Carbon Capture and Sequestration (CCS) Demonstration Project, August 21, 2009; 4) Clean Energy in the Southern Region, August 27, 2010; 5) Carbon Management–Southern Leadership of a Regional Partnership, October 17, 2011; 6) Southeastern Regional Carbon Sequestration Partnership "Knowledge Sharing", August 10, 2012; 7) Southeastern Regional Carbon Sequestration Partnership; 8) Site Visit by Southern Legislative Group, July 30, 2013; 9) SECARB Awards Anthropogenic Test, March 4, 2014; 10) Southern Company/MHI Ltd. 500 TPD CCS Demonstration; 11) SECARB Anthropogenic Test Project Assessment, March 4-5, 2014; 12) Advanced Monitoring Technologies SECARB Phase III CO 2 Storage Citronell, Alabama, March 4, 2014; 13) Geomechanics at Cranfield, March 5, 2014; 14) Gulf Coast Carbon Center Near-Surface Update, March 4-5, 2014; 15) Monitoring Design Best Practices, March 5, 2014; 16) Special Projects–Carbon Management Program, 2015; 17) Special Projects, November 2-3, 2016; 18) Carbon Management Program Carbon Capture & Storage Projects, September 24, 2017; 19) Remarks Before the 58th Annual Meeting of the Executive Committee, September 16, 2018; 20) Annual Business Session, September 24, 2019; and 21) Recent Activities & 2019-2020 Elections Insights, February 7, 2020.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Leafweb: Dataset in Support of Coupled Modeling of Photophysics, Photochemistry, and Biochemistry of Photosynthesis, December 2022 Release

This data set contains measurements of leaf gas exchange and Pulse-Amplitude Modulated (PAM) fluorometry of light, carbon dioxide (CO2), oxygen (O2), and temperature responses from 26 C3 photosynthetic and four C4 photosynthetic species measured by independent researchers in Canada, China, Finland, Netherlands, and United States in the field, garden, or greenhouse. Data were collected between 1987 and 2021, however data for individual species only provide coverage over a few hours to one year. Species include three lianas, three shrubs, two boreal deciduous trees, two boreal evergreen needle-leaf tree, three temperate deciduous trees, four tropical deciduous trees, three tropical evergreen trees, one C3 grass, three C4 grasses, and six crop varieties. These measurements are conducted according to standard protocols in gas exchange (Long and Bernacchi 2003) and PAM fluorometry (Baker 2008). The Scots pine (Pinus sylvestris) dataset contains one-year continuous fluorometry observations made at intervals of 10 or 30 minutes in the field under natural environments using Walz monitoring PAM. Measurements from all other 29 species include simultaneous PAM fluorometry and gas exchange observations. Among these 29 species, seven species were measured with light response curves only (i.e., light intensity varied systematically with ambient CO2 concentration controlled at a constant level, e.g., 400 ppm). All the other 22 species were measured with both the light response and CO2 response (i.e., ambient CO2 concentration varied systematically with light intensity controlled at a constant level, e.g., 1200 µmolm-2s-1). For most species, measurements were made with temperature controlled at ~ 25 degrees Celsius (C) with the exceptions of Scots pine (natural diurnal and seasonal variations), tomato cultivar Basket Vee (~ 21 degrees C), and cotton which contained temperature stress experiments (9 to 40 degrees C). All measurements were made at ambient O2 concentration except for the tomato cultivar Basket Vee and cotton which used two O2 levels (2 and 21%) and rice and tomato cultivar Growdena which used five O2 levels (2, 10, 21, 35, and 50%). This dataset supports the complete modeling of photosynthesis at the leaf scale, including photophysical, photochemical, and biochemical reactions. It will support research in the applications of remotely sensed solar induced chlorophyll fluorescence and the responses of energy dissipation pathways to environmental variations across species and climates. This dataset contains 260 data files in comma separate (.csv) format contained inside 11 compressed (*.zip) files. Additional metadata are provided: one data dictionary, a species information table, and a file-level metadata file in comma separate (.csv) format and a user guide in PDF (*.pdf) format.

air temperature↗
DOE OSTI2024

Weaning transition, but not the administration of probiotic candidate Kazachstania slooffiae , shaped the gastrointestinal bacterial and fungal communities in nursery piglets

As in-feed antibiotics are phased out of swine production, producers are seeking alternatives to facilitate improvements in growth typically seen from this previously common feed additive. Kazachstania slooffiae is a prominent commensal fungus in the swine gut that peaks in relative abundance shortly after weaning and has beneficial interactions with other bacteriome members important for piglet health. In this study, piglets were supplemented with K. slooffiae to characterize responses in piglet health as well as fungal and bacterial components of the microbiome both spatially (along the entire gastrointestinal tract and feces) and temporally (before, during, and after weaning). Litters were assigned to one of four treatments: no K. slooffiae (CONT); one dose of K. slooffiae 7 days before weaning (day 14; PRE); one dose of K. slooffiae at weaning (day 21; POST); or one dose of K. slooffiae 7 days before weaning and one dose at weaning (PREPOST). The bacteriome and mycobiome were analyzed from fecal samples collected from all piglets at day 14, day 21, and day 49, and from organ samples along the gastrointestinal (GI) tract at day 21 and day 49. Blood samples were taken at day 14 and day 49 for cytokine analysis, and fecal samples were assayed for antimicrobial resistance. While some regional shifts were seen in response to K. slooffiae administration in the mycobiome of the GI tract, no remarkable changes in weight gain or health of the animals were observed, and changes were more likely due to sow and the environment. Ultimately, the combined microbiome changed most considerably following the transition from suckling to nursery diets. This work describes the mycobiome along the piglet GI tract through the weaning transition for the first time. Based on these findings, K. slooffiae administered at this concentration may not be an effective tool to hasten colonization of K. slooffiae in the piglet GI tract around the weaning transition nor support piglet growth, microbial gut health, or immunity. However, diet and environment greatly influence microbial community development.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

2019 accomplishments: degradation of mechanical properties in structural metals and welds for FTS reservoirs

This report documents work in 2019 at SRNL in support of the Aging and Lifetimes program. Specimens for fracture toughness testing were prepared in prior years by thermally pre-charging samples, provided by Sandia National Laboratories, of welded types 304L and 21-6-9 stainless steels. These samples were pre-charged in 2017. The fracture toughness of the first aged specimens was measured and compared to historical data. The measurements of the 304L and 21-6-9 weld and particularly HAZ represent some of the first fracture data relevant to modern GTS reservoirs. This work represents an on-going collaboration between SRNL and SNL to understand tritium embrittlement of structural metals in Gas Transfer System reservoirs which informs lifetime assessments. Continued testing was conducted on ongoing historical studies, including the effects of very long-term aging, and the relative performance of differently forged stockpile relevant 304L and 316L samples. New samples were pre-charged with tritium and placed in a freezer for an aging study to allow helium to build into the material. The precharged samples consist of smooth and notched tensile samples of 304L stainless steel, as well as tube tensile samples of different thermal treatments supplied by Sandia National Laboratories. Their charging marks the beginning of a new sequence of studies to explore fundamental deformation mechanisms underpinning tritium embrittlement. At predesignated times, samples will be removed from aging and tested to provide data which will help develop an understanding of material degradation with increasing aging time. Also documented is progress in employing various advanced characterization techniques including high resolution electron microscopy, thermally programed desorption, and small angle x-ray scattering, as well as facilities renovations and equipment procurements in support of sustained tritium impacts on materials program at SRNL.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

2021 Report - SRNL Aging and Lifetimes program tritium aging studies on structural alloys

This report documents work performed in fiscal year 2021 at SRNL in support of the Aging and Lifetimes program. This work is part of an on-going collaboration between SRNL and SNL to understand tritium embrittlement of structural metals used in Gas Transfer System reservoirs, thereby informing lifetime assessments and predictions. In this effort, test coupons are pre-charged with tritium and allowed to age in a freezer to minimize tritium diffusion and off-gassing while allowing for born-in helium levels to systematically increase. Coupons are then removed periodically and tested to develop an understanding of how mechanical properties degrade as helium levels increase. This report summarizes test results from coupons which are in various stages of aging as they were tritium pre-charged in previous years. Tests were performed on 304L that was previously tritium pre-charged and allowed to age to nominally 300 appm helium. Specimens from this study were previously tested at 100 appm nominal helium content, and this new test point expands that study. Tensile testing of these heat treated 304L tubes (and welded tubes) aged to 100 appm helium were completed which provided a unique study of a diverse set of microstructures and yield strengths ranging from 200-800 MPa. Additionally, 304L notched and smooth tensile specimens aged to 300 appm helium were tensile tested to predetermined strains to provide for a systematic microscopy investigation of aging effects on microstructural damage in partnership with SNL. Testing was performed on 304L electron beam (EB) weld coupons as well as 21-6-9 annealed coupons that were thermally pre-charged in 2020. Tests on the EB welds were completed at 100 appm helium contents, and tests on the annealed 21-6-9 material were completed at 100, 200, and 300 appm helium. Table 0-1 provides the status of the ongoing tritium coupon aging studies. The table includes the year tritium pre-charging took place, the material, and the targeted helium concentrations (appm) for testing.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Improving coastal water level estimation by merging nadir-only satellite altimetry data into a hydrodynamic model

Providing robust real time flood warnings is of paramount importance to coastal communities. Although state-of-the-art hydrodynamic models are capable of robustly predicting Coastal Water Levels (CWL), unresolved drivers affecting level fluctuations are often not represented by the model governing equations. This work evaluates a novel method to improve the performance of the ADvanced CIRCulation (ADCIRC) hydrodynamic model by assimilating observations from four nadir-only satellite altimetry missions against a set of National Oceanic and Atmospheric Administration (NOAA) gauge stations located across the entire U.S. East Coast. Two different types of simulations were performed – Open Loop (OL) and Data Assimilation (DA). Five different simulations were performed where four different satellite altimetry observations were assimilated individually and combined with two different scenarios – with and without considering the data quality flags. Results indicate that, despite their limited spatial coverage, merging nadir-only observations into ADCIRC from the newly launched Surface Water and Ocean Topography (SWOT)’s nadir altimeter can improve the model performance at 76% of the gauge locations, whereas Sentinel-6 improves 73% of the total locations, Jason-3 74%, and SARAL 21%. Furthermore, combining observations from SWOT-nadir, Jason-3, and Sentinel-6 can improve the ADCIRC performance at more than 80% of the gauge locations for 107-day simulation. Nadir-only satellite altimetry observations can be useful for improving the model performance even if flagged as “poor quality” near the coast. When the flagged data are disregarded, SWOT can improve ADCIRC at 78%, Sentinel-6 at 73%, Jason-3 at 53%, and SARAL at 21% of the gauge locations. The ability to improve the model simulations largely depends on the availability of a satellite overpass nearby. Therefore, model performance can be further enhanced if satellite observations are available during a storm surge event, stressing the importance of frequent satellite overpasses.

Aafnan Bhuiyan, Soelem↗
DOE OSTI2024

Assessing compounding climate-related stresses and development pathways on the power sector in the central U.S.

Future configurations of the power system in the central region of the USA are dependent on relative costs of alternative power generation technologies, energy and environmental policies, and multiple climate-induced stresses. Higher demand in the summer months combined with compounding supply shocks in several power generation technologies can potentially cause a “perfect storm” leading to failure of the power system. Potential future climate stress must be incorporated in investment decisions and energy system planning and operation. We assess how projected future climate impacts on the power system would affect alternative pathways for the electricity sector considering a broad range of generation technologies and changes in demand. We calculate a “potential supply gap” metric for each pathway, system component, and sub-region of the US Heartland due to climate-induced effects on electricity demand and power generation. Potential supply gaps range from 5% in the North Central region under mild changes in climate to 21% in the Lakes-Mid Atlantic region under more severe climate change. We find increases in electricity demand to be more important in determining the size of the potential supply gap than stresses on power generation, while larger shares of renewables in the power system contribute to lower supply gaps. Our results provide a first step toward considering systemic climate impacts that may require changes in managing the grid or on potential additional capacity/reserves that may be needed.

Gurgel, Angelo Costa↗
DOE OSTI2020

Assessing the Additional Carbon Savings with Biofuel

A recent study claims that corn used for ethanol should not be considered to be inherently biogenically carbon-neutral because not all that corn was grown additional to the level otherwise. By assessing the extent of carbon neutrality of corn for ethanol using the reference point baseline approach and historical data that study concluded that the carbon intensity of US corn ethanol is 27% higher than that of gasoline. We develop a framework to determine the carbon neutrality of corn for ethanol by assessing the additional carbon uptake by crops using an anticipated baseline approach. We also apply this framework to determine the additional corn produced for ethanol and include the direct life cycle carbon emissions of only that portion of corn in the direct life cycle carbon intensity of corn ethanol. We implement this framework by integrating an economic model of the agricultural sector in the USA with a biogenic carbon model and life cycle analysis to quantify biogenic carbon uptake and direct life cycle emissions with and without corn ethanol expansion over the 2007–2027 period. We find that the combined biogenic carbon emissions and direct life cycle carbon emission intensity of corn ethanol (not including indirect land use related emissions) is 21% lower than gasoline. In conclusion, the lower value of this carbon intensity of corn ethanol compared with gasoline is robust to a wide range of parametric assumptions.

09 BIOMASS FUELS↗
DOE OSTI2026

Enhancing Building Resilience: Maintaining Energy Efficiency and Thermal Comfort During Power Outages in Cold Climates

The increasing frequency and intensity of extreme weather events, such as heatwaves and cold snaps, present significant challenges to building energy performance and occupant comfort. Highly correlated with climate events are widespread long duration power interruptions that may affect thousands of buildings and millions of customers. This study evaluates the impact of building energy performance and occupant thermal comfort in medium-sized office buildings in a cold climate region. Using energy models representing pre-1980 and 2019 vintages, simulations were conducted to assess energy performance under typical weather conditions and occupant thermal comfort during power interrupted extreme cold snap and heatwave climate events under both current 2020s and future 2050s weather conditions. The results show a projected 33% increase in cooling energy demand and a 19% reduction in heating energy by 2050. Findings reveal that older buildings are more susceptible to cold discomfort during cold snaps, while modern airtight buildings are more vulnerable to overheating during heatwaves. Various passive energy efficiency measures, such as improved infiltration control, thermal windows, solar-controlled windows, and cool envelopes, were evaluated for their ability to mitigate thermal discomforts. Solar controlled windows and weatherstripping contribute to reducing cold thermal discomfort by 21% during a power-interrupted cold snap. Solar-controlled windows were found to reduce hot thermal discomfort by 34% during a future power-interrupted heatwave. The study highlights the importance of targeted retrofitting strategies to enhance thermal resilience, especially during power outages, to ensure occupant safety and comfort during extreme climate events.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

DISCOVR strain pipeline screening – Part II: Winter and summer season areal productivities and biomass compositional shifts in climate-simulation photobioreactor cultures

Assessing the seasonal biomass productivity and compositional shift dynamics under simulated outdoor culture conditions of the top 22 algae strains selected during Tier I flask screening is an important step in the further prioritization of strains with regard to outdoor pond cultivation. These top 22 strains were subjected to Tier II testing in the PNNL Laboratory Environmental Algae Pond Simulator (LEAPS) photobioreactors, simulating light and temperature conditions of 20 cm deep outdoor ponds during the Arizona winter and summer season. All strains were grown in two consecutive nutrient-replete batch culture experiments at their particular optimal medium salinity to quantify their respective seasonal linear-phase areal biomass productivities. To determine biomass compositional shifts in response to nutrient-depletion, the LEAPS cultures were allowed to enter a 9-day nutrient depletion phase at the end of the second batch run. The following strains were evaluated in winter-season climate-simulated cultures and are listed in the order from highest (7.9 g m -2 day -1 ) to lowest (2.3 g m -2 day -1 ) areal N-replete biomass productivity: Monoraphidium minutum 26B-AM, Tetraselmis striata LANL1001, Chlorella vulgaris LRB AZ-1201, Micractinium reisseri NREL14-F2, Monoraphidium sp. MONOR1, Chlorella vulgaris NREL4-C12, Scenedesmus obliquus UTEX393, Scenedesmus acutus LRB-AP-0401, Nannochloropsis oceanica CCAP849/10, and Stichococcus minutus CCALA727. The following strains were evaluated in summer-season climate-simulated cultures and are listed in the order from highest (31.8 g m -2 day -1 ) to lowest (14.2 g m -2 day -1 ) areal N-replete biomass productivity: Picochlorum renovo NREL39-A8, Scenedesmus obliquus UTEX393, Porphyridium cruentum CCMP675, Picochlorum celeri TG2-WT-CSM/EMRE, Chlorella sorokiniana DOE1116, Stichococcus minor CCMP819, Picochlorum oklahomensis CCMP2329, Chlorella sorokiniana DOE1412 (UTEXB3016), Scenedesmus rubescens NREL46B-D3, Picochlorum soloecismus DOE101, Tetraselmis striata LANL1001, Scenedesmus obliquus DOE 0152.z, and Agmenellum quadruplicatum UTEX2268. All LEAPS cultures experienced a significant reduction in areal biomass productivity in response to nutrient-depletion, from 7-16% in the winter season simulation and up to 1-60% in the summer season simulation. Finally, for 10 of the strains tested, the carbohydrate content more than doubled upon nutrient depletion, and for 9 strains, the lipid content increased by over 50% of the initial content.

09 BIOMASS FUELS↗
DOE OSTI2026

Characterizing peak electricity demand for U.S. households: an assessment of end-use loads and demand factors

Understanding household peak electricity demand is critical to evaluate the technical need for electrical infrastructure upgrades. This study characterizes peak loads for existing and new equipment using metered data from a convenience sample of 11,940 U.S. dwellings from four sources, including 911 from two sources with end-use metering. After standardized data cleaning and labeling, we derived descriptive statistics for key metrics, such as maximum demand and demand factors, and developed predictive models relating 60- to 15-min demand for the National Electrical Code (NEC). Mean 15-min maximum demand was 9.7 kW (median 9.0 kW; IQR 7.0–11.5 kW, 95% CI 9.6–9.8 kW), indicating spare capacity in 98% of homes with hypothetical 100 A panels. Maximum demand increased with floor area and number of high-demand loads. Dwelling maximum demand was driven by higher-power, longer-duration heating appliances and vehicle charging, while most user-operated appliances contributed little. Demand factors are used to account for how most devices contribute less than their rated power to maximum demand. Existing load mean demand factors (28%; median 10%; IQR 0–58%; CI 28–29%) were higher than those for new loads (21%; median 7%; IQR 0–35%; CI 20–21%), because new loads changed the timing and magnitude of maximum demand. New high-demand loads had higher than average demand factors (40–60%). Whole dwelling demand factors support the NEC's 40% assumption, but they challenge its conservative 100% treatment of new HVAC. We propose a data-driven 50% demand factor for new equipment, which would align with metered data, improve affordability, and modernize electrical codes.

Appliances↗
DOE OSTI2025

Source attribution of near-surface ozone pollution in Jiangsu Province of China over 2013–2019

Near-surface ozone (O3) is one of the most severe air pollutants in China, particularly over densely populated Jiangsu Province in the Yangtze River Delta. In this study, an O3 source tagging technique is utilized in a chemistry-climate model to quantify the source contributions of various emission sectors and regions for nitrogen oxides (NOx) and volatile organic compounds (VOCs) to O3 concentrations in Jiangsu Province during 2013–2019. The results show that the near-surface O3 in Jiangsu Province is mainly contributed by surrounding and remote anthropogenic NOx emissions through long-range transport. Local anthropogenic NOx emissions account for only 13 % and 18 % of the annual and summertime mean near-surface O3 in Jiangsu Province, respectively. Anthropogenic NOx emissions from the surface transportation, industry, and energy sectors account for 21 %, 22 % and 20 % of the annual mean near-surface O3 concentration in Jiangsu Province, respectively. Biogenic and anthropogenic VOCs emissions each explains one-third of the annual mean near-surface O3 concentration in Jiangsu, while methane and stratospheric chemical production contribute 21 % and 6 %, respectively. The sources from stratospheric production, aircraft, lightning, and foreign emissions are the primary contributors to O3 in the mid- and high troposphere. During high pollution days in Jiangsu Province, the near-surface O3 concentrations increase with the maximum exceeding 20 ppb, which is attributed to both the enhanced photochemical production and regional transport in favorable meteorological conditions.

ozone pollution↗