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DOE OSTI2020

Materials Data on YCr3O9 by Materials Project

YCr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.69 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.59 Å. There are twelve inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Cr–O bond distances ranging from 1.60–1.74 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Cr–O bond distances ranging from 1.60–1.73 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the fifth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the sixth Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Cr–O bond distances ranging from 1.60–1.73 Å. In the seventh Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Cr–O bond distances ranging from 1.60–1.73 Å. In the eighth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Cr–O bond distances ranging from 2.01–2.10 Å. In the ninth Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the tenth Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the eleventh Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the twelfth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two Cr5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two Cr5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the twenty-seventh O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the twenty-ninth O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirty-first O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the thirty-sixth O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VO2 by Materials Project

VO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of V–O bond distances ranging from 1.80–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co3(CuO4)5 by Materials Project

Ba3Sr5Co3(CuO4)5 crystallizes in the triclinic P1 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 ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.03 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.98 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.01 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.96 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.95 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.20 Å. There are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.22 Å. In the second 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 2.57–2.95 Å. In the third 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 2.55–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. In the fifth 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 2.55–3.00 Å. In the sixth 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 2.52–2.99 Å. In the seventh 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 2.53–3.08 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.25 Å. In the ninth 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 2.52–2.90 Å. In the tenth 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 2.50–3.04 Å. In the eleventh 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 2.52–3.07 Å. In the twelfth 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 2.54–3.05 Å. In the thirteenth 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 2.50–3.07 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.16 Å. In the fifteenth 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 2.53–3.01 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.23 Å. In the seventeenth 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 2.52–3.06 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.26 Å. In the nineteenth 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 2.53–2.87 Å. In the twentieth 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 2.53–3.05 Å. There are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 1.83–2.35 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.82–2.27 Å. In the third Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.83–2.20 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.88–2.19 Å. In the fifth Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.86–2.28 Å. In the seventh Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Co–O bond distances ranging from 1.83–2.15 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.87–2.19 Å. In the ninth Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Co–O bond distances ranging from 1.83–2.15 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.86–2.19 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.80–2.38 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.88–2.31 Å. There are twenty inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Cu–O bond distances ranging from 1.96–2.36 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 2.01–2.14 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.95–2.60 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cu–O bond distances ranging from 1.84–1.92 Å. In the seventh Cu+2.40+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPrNiRuO6 by Materials Project

SrPrRuNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.80 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ru–O bond distances ranging from 1.97–1.99 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ni–O bond distances ranging from 2.07–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Li(RuO4)3 by Materials Project

LiSr4(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are four shorter (2.04 Å) and two longer (2.12 Å) Li–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ru–O bond distances ranging from 1.99–2.03 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Ru–O bond distances ranging from 1.91–2.02 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There is four shorter (1.93 Å) and two longer (2.03 Å) Ru–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Sr2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ru5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(SiN3)2 by Materials Project

Sr5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.85 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent SrN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.49–2.63 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.85 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 21–76°. In the third N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 21–76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi3FeO8 by Materials Project

NaTi3FeO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Na–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.80–2.22 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Fe–O bond distances ranging from 1.93–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to two Ti4+ and two equivalent Fe3+ atoms to form distorted corner-sharing OTi2Fe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV5O10 by Materials Project

LiV5O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.61 Å. There are five inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the third V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. In the fourth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.80+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three V+3.80+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three V+3.80+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to one Li1+ and three V+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3NbV4O20 by Materials Project

Ta3NbV4O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Nb–O bond distances ranging from 1.91–2.10 Å. There are four 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 NbO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two TaO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CaYCu6(PbO4)4 by Materials Project

Sr4CaYCu6(PbO4)4 crystallizes in the triclinic P-1 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 2.65–2.81 Å. In the second 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 2.71–2.81 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.47 Å) and two longer (2.48 Å) Ca–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.42 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.32 Å. In the third Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the fourth Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.33 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.18–3.06 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.18–3.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+1.83+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with eight OSr2CaYCu2 octahedra, edges with three equivalent OSr2CaYCu2 octahedra, and faces with two OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.83+ atoms. In the third O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr2CaYCu2 octahedra, edges with four equivalent OSr4CuPb octahedra, and faces with two OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the fourth O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr2CaYCu2 octahedra, edges with four equivalent OSr4CuPb octahedra, and faces with two OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.83+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.83+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+1.83+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with eight OSr2CaYCu2 octahedra, edges with three equivalent OSr2CaYCu2 octahedra, and faces with two OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.83+, and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ti4S4O9 by Materials Project

Sm4Ti4S4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four S2- and five O2- atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.39–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are two shorter (2.93 Å) and two longer (3.01 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.34–2.50 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.91 Å) and two longer (2.97 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.38–2.58 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to one S2- and six O2- atoms. The Sm–S bond length is 3.04 Å. There are a spread of Sm–O bond distances ranging from 2.36–2.57 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to four S2- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiS4O2 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two shorter (2.55 Å) and two longer (2.58 Å) Ti–S bond lengths. There is one shorter (1.87 Å) and one longer (1.89 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to four S2- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiS4O2 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two shorter (2.51 Å) and two longer (2.61 Å) Ti–S bond lengths. There is one shorter (1.87 Å) and one longer (1.90 Å) Ti–O bond length. In the third Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sm3+ and two equivalent Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sm3+ and two equivalent Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Ti+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Sm3+ and two equivalent Ti+3.50+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Ti+3.50+ atom to form distorted OSm3Ti tetrahedra that share corners with two equivalent OSm3Ti tetrahedra, corners with two equivalent OSm2Ti2 trigonal pyramids, and edges with two equivalent OSm3Ti tetrahedra. In the second O2- site, O2- is bonded to three Sm3+ and one Ti+3.50+ atom to form distorted OSm3Ti tetrahedra that share corners with two equivalent OSm3Ti tetrahedra, corners with two equivalent OSm2Ti2 trigonal pyramids, edges with two equivalent OSm3Ti tetrahedra, and an edgeedge with one OSm2Ti2 trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sm3+ and two Ti+3.50+ atoms to form distorted OSm2Ti2 trigonal pyramids that share corners with six OSm3Ti tetrahedra, corners with two equivalent OSm2Ti2 trigonal pyramids, and an edgeedge with one OSm3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Sm3+ and one Ti+3.50+ atom to form distorted OSm3Ti tetrahedra that share corners with two equivalent OSm3Ti tetrahedra, a cornercorner with one OSm2Ti2 trigonal pyramid, and edges with two equivalent OSm3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Sm3+ and one Ti+3.50+ atom to form distorted OSm3Ti tetrahedra that share corners with two equivalent OSm3Ti tetrahedra, a cornercorner with one OSm2Ti2 trigonal pyramid, and edges with two equivalent OSm3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two equivalent Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2ZnSb2 by Materials Project

Yb2ZnSb2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, a faceface with one YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of Yb–Sb bond distances ranging from 3.13–3.54 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with eight YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, a faceface with one YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.55 Å. In the third Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.52 Å. In the fourth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with seven YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.14–3.57 Å. In the fifth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Yb–Sb bond distances ranging from 3.10–3.30 Å. In the sixth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.36 Å. In the seventh Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.34 Å. In the eighth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with eleven YbSb6 octahedra, corners with two equivalent ZnSb4 tetrahedra, edges with four YbSb6 octahedra, edges with four ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.40 Å. In the ninth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.47 Å. In the tenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with nine YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–55°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.41 Å. In the eleventh Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with seven YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.39 Å. In the twelfth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with seven YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with eight YbSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one YbSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Yb–Sb bond distances ranging from 3.21–3.37 Å. In the thirteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with twelve YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Yb–Sb bond distances ranging from 3.23–3.36 Å. In the fourteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with twelve YbSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with six YbSb6 octahedra, edges with two ZnSb4 tetrahedra, and faces with two YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Yb–Sb bond distances ranging from 3.15–3.41 Å. In the fifteenth Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.17–3.26 Å. In the sixteenth Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.59 Å. In the seventeenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with thirteen YbSb6 octahedra, edges with four YbSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with three YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.49 Å. In the eighteenth Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with thirteen YbSb6 octahedra, edges with four YbSb6 octahedra, edges with two equivalent ZnSb4 tetrahedra, faces with three YbSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Yb–Sb bond distances ranging from 3.18–3.55 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–70°. There are a spread of Zn–Sb bond distances ranging from 2.76–2.83 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, and edges with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Zn–Sb bond distances ranging from 2.75–2.84 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five YbSb6 octahedra, and faces with two equivalent YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.85 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with eight YbSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five YbSb6 octahedra, and faces with two equivalent YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 25–67°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.88 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Zn–Sb bond distances ranging from 2.68–2.95 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of Zn–Sb bond distances ranging from 2.66–2.86 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 tetrahedra that share corners with nine YbSb6 octahedra, corners with four ZnSb4 tetrahedra, edges with three YbSb6 octahedra, and faces with three YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Zn–Sb bond distances ranging from 2.69–2.95 Å. In the ninth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Zn–Sb bond lengths. There are eighteen inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Yb2+ and two equivalent Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Yb2+ and three Zn2+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and one Zn2+ atom. In the seventh Sb3- site, Sb3- is bonded to six Yb2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SbYb6Zn pentagonal bipyramids. In the eighth Sb3- site, Sb3- is bonded to six Yb2+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SbYb6Zn pentagonal bipyramids. In the ninth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the tenth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the eleventh Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the twelfth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Yb2+ and two Zn2+ atoms. In the thirteenth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Yb2+ and three Zn2+ atoms. In the fourteenth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Yb2+ and two equivalent Zn2+ atoms. In the fifteenth Sb3- site, Sb3- is bonded in a 7-coordina

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTi6Bi7O24 by Materials Project

PrTi6Bi7O24 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.98 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.06 Å. In the third 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 1.78–2.44 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 1.78–2.45 Å. In the fifth 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 1.78–2.40 Å. In the sixth 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 1.78–2.44 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.07 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.72 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.04 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.92 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, two Ti4+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, two Ti4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCoSbPbO6 by Materials Project

PrCoPbSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.89 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Co–O bond distances ranging from 2.11–2.18 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.54 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, one Co2+, one Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, one Co2+, one Pb2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Co2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Co2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, one Co2+, one Pb2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3Cl11F4 by Materials Project

Sb3Cl11F4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sb3Cl11F4 clusters. there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Sb–Cl bond lengths are 2.33 Å. Both Sb–F bond lengths are 2.16 Å. In the second Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.12 Å. In the third Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Sb–Cl bond lengths are 2.33 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Sb–F bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4CrFe3O16 by Materials Project

V4CrFe3O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There is two shorter (1.70 Å) and two longer (1.81 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There is two shorter (1.70 Å) and two longer (1.81 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of V–O bond distances ranging from 1.70–1.87 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CrO6 octahedra, 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 VO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to one V5+, one Cr3+, and two Fe3+ atoms to form distorted edge-sharing OVCrFe2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAgS2 by Materials Project

HoAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ho–S bond distances ranging from 2.73–2.76 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ho–S bond distances ranging from 2.72–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Ho–S bond distances ranging from 2.72–2.76 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.59 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.47–3.33 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.31 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.29 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the third S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V6O5F19 by Materials Project

Li5V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.24 Å. There are a spread of Li–F bond distances ranging from 1.85–2.68 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.06 Å. There are a spread of Li–F bond distances ranging from 1.86–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 1.91–2.57 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.27 Å. There are a spread of Li–F bond distances ranging from 1.84–2.67 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There is one shorter (1.71 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.04 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There is one shorter (1.72 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.92–2.09 Å. In the third V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. The V–O bond length is 1.73 Å. There are a spread of V–F bond distances ranging from 1.84–2.04 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There is one shorter (1.73 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.84–2.12 Å. In the fifth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. The V–O bond length is 1.94 Å. There are a spread of V–F bond distances ranging from 1.74–1.97 Å. In the sixth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There is one shorter (1.71 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗