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DOE OSTI2020

Materials Data on Ba10Ta10(N3O7)3 by Materials Project

Ba10Ta10(N3O7)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and ten O2- atoms to form BaN2O10 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaNO5 octahedra. Both Ba–N bond lengths are 2.88 Å. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaNO5 octahedra. All Ba–N bond lengths are 2.92 Å. There are a spread of Ba–O bond distances ranging from 2.92–2.97 Å. In the third Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.92 Å. There are four shorter (2.93 Å) and four longer (2.94 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to four N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Ba–N bond lengths. There are six shorter (2.92 Å) and two longer (2.94 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to four N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. All Ba–N bond lengths are 2.93 Å. There are four shorter (2.92 Å) and four longer (2.93 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.93 Å. There are four shorter (2.92 Å) and four longer (2.93 Å) Ba–O bond lengths. There are five inequivalent Ta+4.90+ sites. In the first Ta+4.90+ site, Ta+4.90+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Ta–N bond length is 1.92 Å. There are four shorter (2.07 Å) and one longer (2.21 Å) Ta–O bond lengths. In the second Ta+4.90+ site, Ta+4.90+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.03 Å) and one longer (2.17 Å) Ta–N bond lengths. All Ta–O bond lengths are 2.07 Å. In the third Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. There are three shorter (2.07 Å) and one longer (2.08 Å) Ta–O bond lengths. In the fourth Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ta–N bond lengths are 2.07 Å. There are a spread of Ta–O bond distances ranging from 2.04–2.09 Å. In the fifth Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. There are three shorter (2.07 Å) and one longer (2.08 Å) Ta–O bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta+4.90+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta+4.90+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSO5 by Materials Project

TiOSO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–O bond distances ranging from 1.81–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–O bond distances ranging from 1.80–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–O bond distances ranging from 1.80–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ti–O bond distances ranging from 1.81–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.81–2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ti–O bond distances ranging from 1.81–2.12 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–29°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There is two shorter (1.46 Å) and two longer (1.49 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There is two shorter (1.46 Å) and two longer (1.49 Å) S–O bond length. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os10C23S2O23 by Materials Project

Os(CO)2(OsC3O2)2(Os(CO)3)2Os5C9S2O11 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os(CO)2 clusters, four Os(CO)3 clusters, two Os5C9S2O11 clusters, and four OsC3O2 clusters. In each Os(CO)2 cluster, Os+1.80- is bonded in an L-shaped geometry to two C+2.96+ atoms. Both Os–C bond lengths are 1.92 Å. There are two inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os(CO)3 cluster, Os+1.80- is bonded in a 3-coordinate geometry to three C+2.96+ atoms. There are a spread of Os–C bond distances ranging from 1.89–1.91 Å. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os5C9S2O11 cluster, there are five inequivalent Os+1.80- sites. In the first Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. In the second Os+1.80- site, Os+1.80- is bonded in a distorted T-shaped geometry to one C+2.96+ and two S2- atoms. The Os–C bond length is 1.91 Å. Both Os–S bond lengths are 2.30 Å. In the third Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fourth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fifth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. There are nine inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. The O–C bond length is 1.16 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each OsC3O2 cluster, Os+1.80- is bonded in a 4-coordinate geometry to three C+2.96+ atoms. There is one shorter (1.76 Å) and two longer (1.93 Å) Os–C bond length. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a single-bond geometry to one Os+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti14O7F60 by Materials Project

Ti7F30Ti7(OF10)3(O2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four water molecules; one Ti7(OF10)3 ribbon oriented in the (1, 0, 0) direction; and one Ti7F30 ribbon oriented in the (1, 0, 0) direction. In the Ti7(OF10)3 ribbon, there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ti–F bond distances ranging from 1.75–2.24 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.76–2.39 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.75–2.33 Å. In the fourth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ti–F bond distances ranging from 1.83–2.03 Å. In the fifth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–F bond distances ranging from 1.75–2.23 Å. In the sixth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–F bond distances ranging from 1.75–2.18 Å. In the seventh Ti site, Ti is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.75–2.39 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.42 Å. In the third O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.43 Å. There are thirty inequivalent F sites. In the first F site, F is bonded in a linear geometry to two Ti atoms. In the second F site, F is bonded in a linear geometry to two Ti atoms. In the third F site, F is bonded in a single-bond geometry to one Ti atom. In the fourth F site, F is bonded in a single-bond geometry to one Ti atom. In the fifth F site, F is bonded in a water-like geometry to one Ti and one O atom. In the sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventh F site, F is bonded in a single-bond geometry to one Ti atom. In the eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the ninth F site, F is bonded in a single-bond geometry to one Ti atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the eleventh F site, F is bonded in a distorted linear geometry to two Ti atoms. In the twelfth F site, F is bonded in a single-bond geometry to one Ti atom. In the thirteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Ti atoms. In the fourteenth F site, F is bonded in a distorted linear geometry to two Ti atoms. In the fifteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventeenth F site, F is bonded in a linear geometry to two Ti atoms. In the eighteenth F site, F is bonded in a linear geometry to two Ti atoms. In the nineteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the twentieth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-first F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-second F site, F is bonded in a bent 120 degrees geometry to one Ti and one O atom. In the twenty-third F site, F is bonded in a water-like geometry to one Ti and one O atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirtieth F site, F is bonded in a distorted linear geometry to two Ti atoms. In the Ti7F30 ribbon, there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ti–F bond distances ranging from 1.78–2.18 Å. In the second Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ti–F bond distances ranging from 1.78–2.22 Å. In the third Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Ti–F bond distances ranging from 1.77–2.25 Å. In the fourth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Ti–F bond distances ranging from 1.77–2.23 Å. In the fifth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Ti–F bond distances ranging from 1.77–2.17 Å. In the sixth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Ti–F bond distances ranging from 1.78–2.18 Å. In the seventh Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–F bond distances ranging from 1.87–1.95 Å. There are thirty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a linear geometry to two Ti atoms. In the third F site, F is bonded in a single-bond geometry to one Ti atom. In the fourth F site, F is bonded in a linear geometry to two Ti atoms. In the fifth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixth F site, F is bonded in a linear geometry to two Ti atoms. In the seventh F site, F is bonded in a linear geometry to two Ti atoms. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the ninth F site, F is bonded in a single-bond geometry to one Ti atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Ti atom. In the twelfth F site, F is bonded in a single-bond geometry to one Ti atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Ti atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the twentieth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-second F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-fourth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-fifth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-seventh F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirtieth F site, F is bonded in a single-bond geometry to one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VO2 by Materials Project

VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the fourth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.30 Å. In the fifth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of V–O bond distances ranging from 1.71–2.16 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.91–2.16 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.70–2.20 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of V–O bond distances ranging from 1.91–2.14 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the thirteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. In the fourteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the fifteenth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the sixteenth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.26 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the fourth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the fifteenth O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta6Nb2O24 by Materials Project

K5Na3Ta6Nb2O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.86 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.86 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.84–2.86 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.83–2.85 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.83–2.85 Å. 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 six TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Mn6(FeO12)2 by Materials Project

Sr5Ca3Mn6(FeO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.76 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.72 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.74 Å. There are three inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.50+, and one Fe+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.50+, and one Fe+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+4.50+, and one Fe+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.50+, and one Fe+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Fe+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Fe+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn+4.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn+4.50+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Mn(FeO4)3 by Materials Project

Sr2Ca2Mn(FeO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are eleven shorter (2.75 Å) and one longer (2.76 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.75 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.75 Å) Sr–O bond lengths. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are seven shorter (2.72 Å) and five longer (2.73 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.74 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are four shorter (2.72 Å) and eight longer (2.74 Å) Ca–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.91–1.93 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 FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn7+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn7+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn7+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn7+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn7+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn7+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Mn3Fe5O24 by Materials Project

Sr6Ca2Mn3Fe5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.76 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.71–2.76 Å. There are three inequivalent Mn+5.67+ sites. In the first Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the second Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+5.67+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Mn+5.67+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5V3Mo5O24 by Materials Project

K3Na5V3Mo5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.88 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.95 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.95 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.96 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 1.87–2.07 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.85–2.06 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.98 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mo–O bond distances ranging from 1.90–2.04 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–2.01 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.67+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with three OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, and two V+4.67+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent OKNa3V2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourteenth O2- site, O2- is bonded to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OKNa3VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the sixteenth O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the nineteenth O2- site, O2- is bonded to three K1+, one Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK3NaVMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK3NaV2 octahedra, and faces with three OKNa3V2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.67+, and one Mo+5.20+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the twenty-third O2- site, O2- is bonded to three K1+, one Na1+, and two V+4.67+ atoms to form distorted OK3NaV2 octahedra that share corners with two equivalent ONa4V2 octahedra, edges with two equivalent OK3NaVMo octahedra, and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twenty-fourth O2- site, O2- is bonded to four Na1+ and two V+4.67+ atoms to form distorted ONa4V2 octahedra that share corners with two equivalent OK3NaV2 octahedra and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Mn3FeO12 by Materials Project

Sr2Ca2Mn3FeO12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.76 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.72 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.73 Å. There are three inequivalent Mn+4.33+ sites. In the first Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the second Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the third Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.33+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.33+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.33+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn+4.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn+4.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn+4.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn+4.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Mn5(FeO8)3 by Materials Project

Sr6Ca2Mn5(FeO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.76 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.76 Å. There are five inequivalent Mn+4.60+ sites. In the first Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the fourth Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the fifth Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.93 Å) and five longer (1.94 Å) Mn–O bond length. 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 two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+4.60+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Mn+4.60+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.60+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.60+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.60+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.60+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2TiMn3O12 by Materials Project

Sr2Ca2TiMn3O12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.77 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.76 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.78 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReN2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu23PdN8 by Materials Project

PdCu23N8 is High-temperature superconductor-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to two equivalent N atoms. Both Pd–N bond lengths are 2.04 Å. There are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the second Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the third Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the sixth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. In the eighth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. In the ninth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. In the tenth Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.83 Å. In the eleventh Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the twelfth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two N atoms. Both Cu–N bond lengths are 1.90 Å. There are three inequivalent N sites. In the first N site, N is bonded to one Pd and five Cu atoms to form corner-sharing NCu5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third N site, N is bonded to six Cu atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba16Bi16O45 by Materials Project

Ba16Bi16O45 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.32 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.05–3.38 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.10–3.26 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.23 Å. There are sixteen inequivalent Bi+3.62+ sites. In the first Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the second Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.18–2.28 Å. In the third Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. In the fourth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the fifth Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. In the sixth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.19–2.28 Å. In the seventh Bi+3.62+ site, Bi+3.62+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.25 Å) and one longer (2.26 Å) Bi–O bond lengths. In the eighth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. In the ninth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the tenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.19–2.27 Å. In the eleventh Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.19–2.25 Å. In the twelfth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.19–2.24 Å. In the thirteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Bi–O bond distances ranging from 2.20–2.27 Å. In the fourteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. In the fifteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–O bond distances ranging from 2.20–2.26 Å. In the sixteenth Bi+3.62+ site, Bi+3.62+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.19–2.26 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.62+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the nineteenth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-first O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-third O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the thirtieth O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirty-first O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+3.62+ atoms. In the thirty-third O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the thirty-fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the thirty-sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-seventh O2- site, O2- is bonded to four Ba2+ and two Bi+3.62+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5C15SO15 by Materials Project

Os(CO)3Os4C12SO12 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and four Os4C12SO12 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.80+ atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In each Os4C12SO12 cluster, there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 4-coordinate geometry to three C+2.80+ and one S2- atom. There is two shorter (1.89 Å) and one longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.49 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. The Os–S bond length is 2.51 Å. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.45 Å. In the fourth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.46 Å. There are twelve inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 4-coordinate geometry to four Os2- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Bi(CO)15 by Materials Project

(Mn(CO)5)3Bi is Ammonia-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth molecules and twelve Mn(CO)5 clusters. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There is one shorter (1.81 Å) and four longer (1.85 Å) Mn–C bond length. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.85 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In four of the Mn(CO)5 clusters, Mn2+ is bonded in a square pyramidal geometry to five C+1.40+ atoms. There are a spread of Mn–C bond distances ranging from 1.80–1.85 Å. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.

36 MATERIALS SCIENCE↗