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DOE OSTI2020

Materials Data on Sr3MnFeO7 by Materials Project

Sr3MnFeO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.77 Å) Sr–O bond lengths. Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to five Sr and one Mn atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to four Sr and two equivalent Mn atoms to form distorted OSr4Mn2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four equivalent Sr, one Mn, and one Fe atom to form distorted OSr4MnFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4MnFe octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4(BRu4)3 by Materials Project

U4(Ru4B)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to twelve Ru atoms to form URu12 cuboctahedra that share corners with twelve URu12 cuboctahedra, faces with six URu12 cuboctahedra, and faces with four equivalent BRu6 octahedra. There are a spread of U–Ru bond distances ranging from 2.82–3.00 Å. In the second U site, U is bonded to twelve Ru atoms to form URu12 cuboctahedra that share corners with twelve URu12 cuboctahedra, faces with six URu12 cuboctahedra, and faces with eight BRu6 octahedra. There are a spread of U–Ru bond distances ranging from 2.91–2.95 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to four equivalent U and one B atom. The Ru–B bond length is 2.02 Å. In the second Ru site, Ru is bonded to four equivalent U and two B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.10 Å) and one longer (2.17 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the fourth Ru site, Ru is bonded to four U and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. Both Ru–B bond lengths are 2.08 Å. In the fifth Ru site, Ru is bonded to four equivalent U and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Ru atoms to form BRu6 octahedra that share corners with five BRu6 octahedra and faces with eight URu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second B site, B is bonded to six Ru atoms to form BRu6 octahedra that share corners with six BRu6 octahedra and faces with eight equivalent URu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe16Ni7O32 by Materials Project

Fe16Ni7ZnO32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are seven inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.09 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.09 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are three shorter (2.06 Å) and three longer (2.08 Å) Ni–O bond lengths. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, two Ni2+, and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the thirty-first O2- site, O2- is bonded to two Fe3+, one Ni2+, and one Zn2+ atom to form distorted corner-sharing OZnFe2Ni trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2CuS3 by Materials Project

CuFe2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six CuS6 octahedra, edges with three equivalent FeS6 octahedra, edges with three equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Fe–S bond distances ranging from 2.23–2.62 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with six CuS6 octahedra, edges with three equivalent FeS6 octahedra, edges with three equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Fe–S bond distances ranging from 2.25–2.67 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.40 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.36 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.14–2.35 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.12–2.36 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.38 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.13–2.39 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with six FeS6 octahedra, edges with six CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Cu–S bond distances ranging from 2.34–2.79 Å. In the second Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six CuS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Cu–S bond distances ranging from 2.31–2.73 Å. In the third Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with three equivalent FeS6 octahedra, corners with three equivalent CuS6 octahedra, edges with six CuS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Cu–S bond distances ranging from 2.31–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with six CuS6 octahedra, edges with six FeS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Cu–S bond distances ranging from 2.24–2.75 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Fe+2.50+ and four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Fe+2.50+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three Fe+2.50+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ir3O10 by Materials Project

Sr4Ir3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.82 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ir–O bond distances ranging from 2.00–2.09 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr4Ir2 octahedra, edges with eight equivalent OSr5Ir octahedra, and faces with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ScFe3(SiO3)8 by Materials Project

Li4ScFe3(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.60 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.23 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co4Cu3(NiSe6)2 by Materials Project

Co4Cu3(NiSe6)2 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two NiSe6 octahedra, and edges with four equivalent CoSe6 octahedra. There are four shorter (2.39 Å) and two longer (2.40 Å) Co–Se bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent CoSe6 octahedra, and edges with four NiSe6 octahedra. All Co–Se bond lengths are 2.39 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two NiSe6 octahedra, and edges with four CoSe6 octahedra. There are four shorter (2.39 Å) and two longer (2.40 Å) Co–Se bond lengths. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six CuSe4 tetrahedra, an edgeedge with one NiSe6 octahedra, and edges with five CoSe6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Se bond lengths. In the second Ni2+ site, Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six CoSe6 octahedra. All Ni–Se bond lengths are 2.42 Å. In the third Ni2+ site, Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent NiSe6 octahedra, and edges with four equivalent CoSe6 octahedra. There are four shorter (2.41 Å) and two longer (2.42 Å) Ni–Se bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent NiSe6 octahedra and corners with nine CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Cu–Se bond lengths are 2.41 Å. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five NiSe6 octahedra and corners with seven CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Cu–Se bond lengths are 2.41 Å. In the third Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four NiSe6 octahedra and corners with eight CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are three shorter (2.41 Å) and one longer (2.42 Å) Cu–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Co+3.50+, one Ni2+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCo2CuNi trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Co+3.50+, one Ni2+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCo2CuNi trigonal pyramids. In the third Se2- site, Se2- is bonded to two equivalent Co+3.50+, one Ni2+, and one Cu2+ atom to form distorted SeCo2CuNi trigonal pyramids that share corners with twelve SeCo2CuNi trigonal pyramids and edges with three SeCo3Cu trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Co+3.50+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCo3Cu trigonal pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Co+3.50+, one Ni2+, and one Cu2+ atom to form distorted SeCo2CuNi trigonal pyramids that share corners with twelve SeCo2CuNi trigonal pyramids and edges with three SeCoCuNi2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Co+3.50+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCo3Cu trigonal pyramids. In the seventh Se2- site, Se2- is bonded to two Co+3.50+, one Ni2+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCo2CuNi trigonal pyramids. In the eighth Se2- site, Se2- is bonded to one Co+3.50+, two Ni2+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCoCuNi2 trigonal pyramids. In the ninth Se2- site, Se2- is bonded to two Co+3.50+, one Ni2+, and one Cu2+ atom to form distorted SeCo2CuNi trigonal pyramids that share corners with twelve SeCo2CuNi trigonal pyramids and edges with three SeCo3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li3V8O24 by Materials Project

Na5Li3V8O24 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.36 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.18–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Li–O bond distances ranging from 2.19–2.29 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3Fe4(SiO3)8 by Materials Project

NaCa3Fe4(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. There are three inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.20 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.25 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.25+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.25+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe+2.25+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe+2.25+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe+2.25+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Fe+2.25+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe+2.25+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe+2.25+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2Fe6(PO4)8 by Materials Project

Li7Mn2Fe6(PO4)8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–72°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Mn–O bond distances ranging from 2.09–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Mn–O bond distances ranging from 2.12–2.39 Å. There are six inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Fe–O bond distances ranging from 2.04–2.11 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 2.13–2.26 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Fe–O bond distances ranging from 2.06–2.33 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.08–2.31 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.17+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Fe+2.17+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Si4O17F by Materials Project

Ca9Si4O17F is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with six CaO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with three CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. The Ca–F bond length is 2.31 Å. In the second Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with six CaO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with three CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. The Ca–F bond length is 2.29 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO5F octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO5F octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the seventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There are a spread of Ca–O bond distances ranging from 2.33–2.42 Å. In the eighth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO5F octahedra, corners with three SiO4 tetrahedra, edges with two CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. In the ninth Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with eight CaO5F octahedra, corners with three SiO4 tetrahedra, edges with two CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. The Ca–F bond length is 2.28 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO5F octahedra and edges with three CaO5F octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO5F octahedra and edges with three CaO5F octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to three Ca atoms. F is bonded in a distorted trigonal planar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evaluation of Commercially Available Precursors for Obscuring Wet Industrial Irradiator Facility Pools to Delay Adversarial Source Removal (Part 2)

The behavior of commercially available potential obscurants for cobalt-60 ( 60 Co) wet-source storage industrial irradiator facilities (IRFs) were further evaluated for corrosive behavior of Nordion C-188 pencil stubs and obscurant properties under radiation exposure ( 60 Co). The potential obscurants studied included: titania aqueous dispersions (TAD - water soluble white paint), Chlorazol Black (CBOD - Chlorazol Black organic dye), powdered milk (COW - calcium obscurant in water), diatomaceous earth (DEA - diatomaceous earth additive), and rhodamine 6G (R6G). For corrosion efforts, stubs from an inert C-188 pencil-source rod were soaked in obscurant solutions and visually inspected. For radiation stability, obscurant samples were exposed to 60 Co radiation sources at 207 rad/s. The results from these studies reveal: the obscurants had no impact on the surrogate samples and may assist in terms of corrosion resistance; materials that did not rely on organic compounds to provide obscurance performed the best, as the organic compounds decomposed too rapidly in the high radiation environment, whereas the materials survived.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Tower Water-Vapor Mixing Ratio Value-Added Product Report

The purpose of the Tower Water-Vapor Mixing Ratio (TWRMR) value-added product (VAP) is to calculate water-vapor mixing ratios at the 25-meter and 60-meter levels of the meteorological tower and also report best-estimate temperature, relative humidity, and pressure measurements at the 2-meter, 25-meter, and 60-meter levels at the Atmospheric Radiation Measurement (ARM) user facility Southern Great Plains (SGP) Central Facility. Because there are no barometric pressure sensors at the 25-meter and 60-meter levels on the tower, the hypsometric equation is used along with surface pressure values from the surface meteorological instrumentation (MET), the surface meteorological observation system (SMOS), or the temperature, humidity, wind, and pressure system (THWAPS) to derive barometric pressures at those altitudes (Ritsche 2008, 2011a, 2011b). After this is done, water-vapor mixing ratio can be calculated directly.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Development of Carbon Molecular Sieves Hollow Fiber Membranes based on Polybenzimidazole Doped with Polyprotic Acids with Superior H 2 /CO 2 Separation Properties (Final Report)

The goal of this project was to develop a highly efficient membrane-based process to capture CO 2 from coal-derived syngas with 95% CO 2 purity, achieving the cost of electricity (COE) 30% below the baseline capture approaches (i.e., Selexol process) when coupled with the advancement in other areas of the power generation facility. Our core approach is based on high-permeance hollow fiber membranes (HFMs) with superior H 2 /CO 2 separation properties at the syngas process conditions, which can then be further utilized to design membrane reactors for process intensification of H 2 production and purification and CO 2 capture. Three organizations with complementary skills collaborated to achieve the goal, including the University at Buffalo (UB), Los Alamos National Laboratory (LANL), and Trimeric Corporation (Trimeric). We formulated logical steps to bring the membrane technology from Technology Readiness Level (TRL) 3 (Experimental proof of concept) to TRL 4 (Laboratory scale validation in relevant environment). During the budget period (BP) 1, we screened various polymeric materials and identified polybenzimidazole doped with inorganic polyprotic acids as the desirable platform. The acid doping increases the H 2 /CO 2 selectivity, and the sequential carbonization increases H 2 permeability while retaining the high selectivity. By manipulating the acid type and doping level and the carbonization temperature, we demonstrated advanced carbon molecular sieving (CMS) materials with H 2 permeability of above 200 Barrer (1 Barrer = 10 -10 cm 3 (STP) cm cm -2 s -2 cmHg -1 ) and H 2 /CO 2 selectivity of above 40 at 200-300°C with simulated syngas containing CO and water vapor. For example, the PBI-(H 3 PO 4 ) 0.11 carbonized at 700 °C exhibits H 2 permeability of 200 Barrer and H 2 /CO 2 selectivity of 60 at 200 °C, and H 2 permeability of 240 Barrer and H 2 /CO 2 selectivity of 54 at 225 °C, which meets the targeted properties and surpasses Robeson’s upper bound. During the BP2, we focused on the conversion of the advanced CMS materials to stable HFMs. Membranes with H 2 permeance of 1,090 GPU (1 GPU = 10 -6 cm 3 (STP) cm -2 s -2 cmHg -1 ) and H 2 /CO 2 selectivity of 57 at 300 °C were successfully fabricated. The effects of temperature, gas compositions, pressure, and time on the separation properties were systematically investigated. Pencil modules were continuously evaluated for 219 h (dry pure gas) and 669 h (dry simulated syngas) and showed initial decline in permeance and increased H 2 /CO 2 selectivity over time, ultimately achieving a steady state stable value, indicating that the ageing phenomena in the nanoporous structures of the membranes during the test. Membrane reactors were fabricated based on the CMS membranes and evaluated for water-gas shift (WGS) reaction. The use of membranes slightly improves the conversion of the CO. However, parametric tests of the membrane reactors at various temperatures and flow rates need to be conducted, as well as the membranes with improved separation performance. We performed a sensitivity analysis on the impact of H 2 /CO 2 selectivity on the COE based on a hybrid process of a membrane unit and cryogenic unit developed by Membrane Technology and Research, Inc. (MTR). Three H 2 /CO 2 selectivity (40, 60, and 15) cases were developed and compared with the baseline capture process (Case B5B) provided by the DOE report. Increasing the membrane H 2 /CO 2 selectivity reduces COE, but the rate of the decrease of COE also diminishes. The COE values for H 2 /CO 2 selectivities of 40 and 60 were nearly the same. As the H 2 /CO 2 selectivity increases, the inert recycling decreases, leading to smaller equipment, less auxiliary power requirements, and less heating, cooling, and refrigeration duty. The refrigeration system used to liquefy the CO 2 is the most expensive piece of equipment and consumes the most electricity within the CO 2 capture process. Increasing the CO 2 concentration in the recycle stream would improve the economics of the process by reducing the refrigeration duty requirement of the unit and also allow for higher liquefaction temperatures. The high H 2 -selective membrane developed by our team may be applicable in other separation processes where lower pressure H 2 retains value. Typically, hydrogen retains its pressure when it is separated from syngas components. Residual components may be used as low-quality fuel and then vented to the atmosphere. Applications might include control of H 2 /CO ratios or mitigation of the water gas shift reaction by CO 2 recycling to the feed of a gasifier or steam methane reformer. To summarize, we have developed industrial HFMs with the best H 2 /CO 2 separation performance reported in the literature. The membranes demonstrate stability with simulated syngas and show great potential for membrane reactors for WGS reactions, lowering the cost of blue H 2 production.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Characterization of Saltstone Grout Line Samples

During a prestart recirculation operation in the Saltstone Processing Facility (SPF), operations staff noticed hardened scaling falling into the hopper. As a result, SPF operators and Saltstone Engineering decided to postpone operation and conduct a process room hopper cleanout. During the cleanout effort personnel noted greater than normal buildup of damp solid material in the transfer line. A borescope investigation was conducted and confirmed buildup was present throughout the transfer line to the downstream valves. Savannah River National Laboratory personnel were asked to characterize the scale material and samples collected from the saltstone grout line and provide recommendations and/or further guidance as to whether additional corrosion testing is needed for useful equipment operating life information. Based on the samples characterized results, the plug material contained only the 60:40 slag:fly ash saltstone. Portland cement in the original 10:45:45 Portland cement:slag:fly ash mix may result in a less abrasive slurry compared to the 60:40 slag:fly ash mix because the slag is > 95 % crushed angular, sharp edged glass. Saltstone grout erosion and corrosion testing of A36 carbon steel is needed to determine if the 60:40 mix is more abrasive and corrosive for A36 carbon steel than the 10:45:45 mix.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Online Monitoring of Medium Voltage Cable Systems with Spread Spectrum Time Domain and Frequency Domain Reflectometry

In-service failures of wave energy convertor (WEC) cable systems can have a significant cost and power availability impact. Close parallel research 2019 data showed > 1B£ and 9 Terra-Watt-Hours associated with global off-shore wind (OSW) cable failures (Strang-Moran 2020). OSW is a closely related technology but currently is significantly cheaper than WEC technology. For wave energy to compete, the problem of reliable cable transmission must be mitigated. This project develops isolation technology to allow online high frequency reflectometry testing of medium voltage cables (1 to 10 kV and higher) without arcing or damage to the test instrument. Online spread spectrum time domain reflectometry (SSTDR) testing has been established for low voltage cable systems in the aircraft and rail industry and the ability to detect and locate cable flaws of interest is well understood. Extending reflectometry testing to medium voltage systems could enable detection of cable damage before failures occur thereby allowing repair and replacement of damaged cable segments to be scheduled and managed. The seedling project succeeded to pass and receive high frequency SSTDR signals onto a cable up to 1 kV using a parallel trace isolation circuit board that can be connected onto the test cable. The approach used a novel circuit design for which an invention disclosure has been filed. A proposed sapling project would extend the technology toward the higher operating voltages used by WEC systems, thereby enabling online SSTDR cable monitoring. The goal of the seedling project was to extend the capability of the ARENA cable/motor test bed to address medium voltages and to develop a high pass filter isolation architecture to protect the reflectometry instrument from the low frequency (DC – 60 Hz) line voltage while allowing the high frequency diagnostic signal to pass to and from the test instrument to the live line. Initial efforts focused on passive LCR filter circuits to reduce 60 Hz levels below 10 volts from a 10 kV line while allowing the MHz high frequency chirps to pass onto the cables and for mV signals to be detected. We discovered that the parasitic loss behavior of real high voltage components precluded this approach from working. An alternate approach was adapted for the electric field to couple between two parallel traces on a printed circuit board much like a radio-frequency coupler. The challenge here was and is to have the parallel traces close enough to each other to effectively pass the high frequency chirp onto the live line and receive any reflected signal from any encountered impedance change along the cable. This reflected signal will be in the mV range. The traces however must be far enough apart to not allow arcing on the board. A design with 3 mm spacing was determined to allow the high frequency signal to pass onto the live line and receive the mV signal back into the instrument while reducing the 60 Hz voltage amplitude by >80 dB (more than a factor of 10,000) without allowing arcing from across the parallel traces. This was confirmed by simulation and test.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

Fermilab PIP II Machine Protection System Digitized Data Noise Elimination Scheme and Its FPGA Implementation

In Fermilab's PIP-II machine protection system, beam loss signals from various detectors are digitized at 125 MS/s. Noise from both high-frequency sources and low-frequency 60 Hz AC power equipment can con-taminate the data. To suppress noise across these ranges especially 60 Hz and its harmonics, which overlap with beam loss signal frequencies advanced digital processing beyond standard filtering is re-quired. Several real-time functional blocks were simu-lated and tested on an FPGA: (1) a dual time-constant discharging integrator filter, (2) a de-ripple baseline extraction and storage block, and (3) a fast-recovery discharging integrator. The nonlinear IIR integrator filter removes high-frequency noise and feeds into the baseline extractor. Upon detecting abrupt beam loss, it switches to a longer time constant to prevent baseline distortion. The de-ripple block calculates a valid base-line by averaging over multiple 60 Hz periods, storing results in a 4096-word FPGA RAM. This baseline is subtracted from raw data before integration by the fast-recovery block, which resets quickly after use. All blocks achieved expected performance.

Wu, Jinyuan [Fermilab] (ORCID:0000000344329521)↗
DOE OSTI2023

Social support and cognitive function in Chinese older adults who experienced depressive symptoms: is there an age difference?

Objective This study examined the moderating effect of overall social support and the different types of social support on cognitive functioning in depressed older adults. We also investigated whether the moderating effect varied according to age. Methods A total of 2,500 older adults (≥60 years old) from Shanghai, China were enrolled using a multistage cluster sampling method. Weighted linear regression and multiple linear regression was utilized to analyze the moderating effect of social support on the relationship between depressive symptoms and cognitive function and to explore its differences in those aged 60–69, 70–79, and 80 years and above. Results After adjusting for covariates, the results indicated that overall social support (β = 0.091, p = 0.043) and support utilization (β = 0.213, p < 0.001) moderated the relationship between depressive symptoms and cognitive function. Support utilization reduced the possibility of the cognitive decline in depressed older adults aged 60–69 years (β = 0.310, p < 0.001) and 80 years and above (β = 0.199, p < 0.001), while objective support increased the possibility of cognitive decline in depressed older people aged 70–79 years (β = −0.189, p < 0.001). Conclusion Our findings highlight the buffering effects of support utilization on cognitive decline in depressed older adults. We suggest that age-specific measures should be taken when providing social support to depressed older adults in order to reduce the deterioration of cognitive function.

Jing, Yurong↗