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DOE OSTI2020

Materials Data on Mo9O26 by Materials Project

Mo9O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-six inequivalent Mo+5.78+ sites. In the first Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the second Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the third Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the fourth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the fifth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.40 Å. In the sixth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the seventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. In the eighth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the ninth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the tenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the eleventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the twelfth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the thirteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the fourteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.39 Å. In the fifteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. In the sixteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the seventeenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the eighteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the nineteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the twentieth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the twenty-first Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the twenty-second Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the twenty-third Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the twenty-fourth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the twenty-fifth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the twenty-sixth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the twenty-seventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the twenty-eighth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. In the twenty-ninth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the thirtieth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the thirty-first Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the thirty-second Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the thirty-third Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the thirty-fourth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. In the thirty-fifth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the thirty-sixth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. There are one hundred and four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.78+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+5.78+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fiftieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the fifty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-fifth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the fifty-ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the sixtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.78+ atoms. In the sixty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the sixty-second O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the sixty-third O2- site, O2- is bonded in a bent 120 degrees geometr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2W9O31 by Materials Project

W9P2O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent W+5.78+ sites. In the first W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the second W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the third W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.88–2.00 Å. In the fourth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the fifth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the sixth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the seventh W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the eighth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the ninth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. In the tenth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH7F11 by Materials Project

(SbH7F10)2SbH3F8Sb2H12F21(HF)6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of six hydrofluoric acid molecules; one SbH3F8 cluster; one SbH7F10 cluster; and one Sb2H12F21 ribbon oriented in the (1, 0, 0) direction. In the SbH3F8 cluster, Sb is bonded in a trigonal bipyramidal geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.87–1.93 Å. There are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.65 Å) H–F bond length. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.50 Å) H–F bond length. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one H atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the SbH7F10 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.44 Å. In the second Sb site, Sb is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.02 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.40 Å) H–F bond length. In the second H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.51 Å) H–F bond length. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. In the fourth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.00 Å) and one longer (1.39 Å) H–F bond length. In the fifth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.56 Å) H–F bond length. In the sixth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the seventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. In the eighth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.53 Å) H–F bond length. In the ninth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.03 Å) and one longer (1.34 Å) H–F bond length. In the tenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.00 Å) and one longer (1.40 Å) H–F bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.49 Å) H–F bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.55 Å) H–F bond length. In the thirteenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.47 Å) H–F bond length. In the fourteenth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the second F site, F is bonded in a single-bond geometry to one H atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one H atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a water-like geometry to two H atoms. In the ninth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the tenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a distorted water-like geometry to two H atoms. In the twelfth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the sixteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one H atom. In the nineteenth F site, F is bonded in a distorted L-shaped geometry to two H atoms. In the twentieth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the Sb2H12F21 ribbon, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.42 Å. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.46 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to one F atom. The H–F bond length is 0.98 Å. In the third H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.45 Å) H–F bond length. In the fourth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.46 Å) H–F bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. In the sixth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.10 Å) and one longer (1.20 Å) H–F bond length. In the seventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.03 Å) and one longer (1.33 Å) H–F bond length. In the eighth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (0.99 Å) and one longer (1.50 Å) H–F bond length. In the ninth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.01 Å) and one longer (1.42 Å) H–F bond length. In the tenth H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–F bond length. In the eleventh H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. In the twelfth H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.11 Å) and one longer (1.20 Å) H–F bond length. There are twenty-one inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one H atom. In the third F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to two H atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eighth F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the ninth F site, F is bonded in a water-like geometry to two H atoms. In the tenth F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb and one H atom. In the twelfth F site, F is bonded in a bent 120 degrees geometry to one Sb and one H atom. In the thirteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Sb and one H atom. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two H atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Sb and one H atom. In the twentieth F site, F is bonded in a water-like geometry to two H atoms. In the twenty-first F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9LaTi10O30 by Materials Project

Sr9LaTi10O30 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.93 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.83 Å. There are ten inequivalent Ti+3.90+ sites. In the first Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fifth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the sixth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the seventh Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the eighth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is one shorter (1.97 Å) and five longer (1.98 Å) Ti–O bond length. In the ninth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the tenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is one shorter (1.97 Å) and five longer (1.98 Å) Ti–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca7Ti7Nb3O30 by Materials Project

Na3Ca7Ti7Nb3O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. 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 four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.91 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.95 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six CaO12 cuboctahedra, faces with two CaO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.87 Å. There are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four CaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three CaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.80 Å. In the fourth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.80 Å. In the fifth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.84 Å. In the seventh Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra, corners with three NbO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.97–2.00 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Ca2+, and two equivalent Ti4+ atoms to form distorted ONaCa3Ti2 octahedra that share corners with two equivalent ONaCa3Ti2 octahedra and faces with two equivalent OCa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ca2+, and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ca2+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Ca2+, and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to four Ca2+ and two Ti4+ atoms to form distorted OCa4Ti2 octahedra that share edges with two equivalent OCa4Ti2 octahedra and faces with two equivalent ONaCa3Ti2 octahedra. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Na1+, one Ti4+, and one Nb5+ atom to form distorted edge-sharing ONa4TiNb octahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Ca2+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb18P3O50 by Materials Project

Nb18P3O50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Nb+4.72+ sites. In the first Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the second Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the third Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.40 Å. In the fourth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.85–2.35 Å. In the fifth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the sixth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the seventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the eighth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the ninth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.92–2.07 Å. In the tenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.93–2.07 Å. In the eleventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the twelfth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the thirteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. In the fourteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Nb–O bond distances ranging from 1.86–2.30 Å. In the fifteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.40 Å. In the sixteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Nb–O bond distances ranging from 1.86–2.31 Å. In the seventeenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the eighteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb+4.72+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd2H8C10N15O4 by Materials Project

(K2Cd4C20H10(N6O)5)2H2H2O2(H2O)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule, two water molecules, one water molecule, and one K2Cd4C20H10(N6O)5 framework. In the K2Cd4C20H10(N6O)5 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.03–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.00–3.17 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.25–2.43 Å. The Cd–O bond length is 2.47 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.22–2.50 Å. The Cd–O bond length is 2.30 Å. In the third Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.30–2.43 Å. The Cd–O bond length is 2.31 Å. In the fourth Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.23–2.48 Å. The Cd–O bond length is 2.39 Å. There are twenty inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the seventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the eighth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the ninth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the tenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the eleventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the twelfth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the thirteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the seventeenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the eighteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the nineteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the twentieth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are thirty inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the tenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eighteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the nineteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twentieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-third N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fourth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fifth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the thirtieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.53 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sr7Ta3Ti7O30 by Materials Project

Na3Sr7Ti7Ta3O30 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. 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 four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.96 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.61–3.10 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.64–3.04 Å. There are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.85 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.91 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 six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.89 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.85 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.88 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TaO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 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 three TiO6 octahedra, corners with three TaO6 octahedra, faces with four NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra, corners with four TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TaO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Sr2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, one Ti4+, and one Ta5+ atom. In the twenty-first O2- site, O2- is bonded to four Na1+, one Ti4+, and one Ta5+ atom to form distorted ONa4TaTi octahedra that share edges with two equivalent ONa4TaTi octahedra and faces with two equivalent ONa2Sr2Ti2 octahedra. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Sr2+, and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Na1+, two Sr2+, and two equivalent Ti4+ atoms to form distorted ONa2Sr2Ti2 octahedra that share corners with two equivalent ONa2Sr2Ti2 octahedra and faces with two equivalent ONa4TaTi octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two Sr2+, and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2W9O31 by Materials Project

W9P2O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent W+5.78+ sites. In the first W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the second W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of W–O bond distances ranging from 1.91–1.99 Å. In the third W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.89–1.99 Å. In the fourth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.89–1.99 Å. In the fifth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of W–O bond distances ranging from 1.87–2.05 Å. In the sixth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the seventh W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the eighth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. In the ninth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. In the tenth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. All P–O bond lengths are 1.54 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W+5.78+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two W+5.78+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.78+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.78+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2C6SeO6 by Materials Project

Os2C6SeO6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os2C6SeO6 clusters. there are eight inequivalent Os1- sites. In the first Os1- site, Os1- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two Se2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.60 Å) and one longer (2.61 Å) Os–Se bond lengths. In the second Os1- site, Os1- is bonded in a 4-coordinate geometry to three C+2.67+ and one Se2- atom. There is two shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the third Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the fourth Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is one shorter (1.88 Å) and two longer (1.90 Å) Os–C bond length. The Os–Se bond length is 2.55 Å. In the fifth Os1- site, Os1- is bonded in a 5-coordinate geometry to three C+2.67+ and two Se2- atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There are one shorter (2.60 Å) and one longer (2.63 Å) Os–Se bond lengths. In the sixth Os1- site, Os1- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two Se2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. There are one shorter (2.59 Å) and one longer (2.61 Å) Os–Se bond lengths. In the seventh Os1- site, Os1- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one Se2- atom. There is two shorter (1.89 Å) and one longer (1.91 Å) Os–C bond length. The Os–Se bond length is 2.54 Å. In the eighth Os1- site, Os1- is bonded in a 5-coordinate geometry to three C+2.67+ and two Se2- atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) Os–Se bond lengths. There are twenty-four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Os1- atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Os1- and one O2- atom. The Se–O bond length is 3.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba16Tb8Nb5(SnO16)3 by Materials Project

Ba16Tb8Nb5(SnO16)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four TbO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.10 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four TbO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. There are eight inequivalent Tb+3.38+ sites. In the first Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.17 Å) and five longer (2.28 Å) Tb–O bond lengths. In the second Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.26–2.29 Å. In the third Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.20–2.29 Å. In the fourth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two NbO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.23–2.30 Å. In the fifth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two SnO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.21–2.28 Å. In the sixth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, a cornercorner with one NbO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.18–2.29 Å. In the seventh Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, a cornercorner with one SnO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.20–2.28 Å. In the eighth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, a cornercorner with one NbO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.19–2.33 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Nb–O bond lengths are 2.03 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and five longer (2.03 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sn–O bond distances ranging from 2.06–2.22 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sn–O bond distances ranging from 2.07–2.22 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Tb+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Tb+3.38+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Ti3Mn5O24 by Materials Project

Sr5Ca3Ti3Mn5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 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 three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 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 three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 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 three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 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 three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.78 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 three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.77 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 three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.78 Å. There are three 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, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 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, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 Å. There are five 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 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 1.93–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 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 1.91–1.94 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 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 1.91–1.96 Å. In the fourth 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 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 1.91–1.96 Å. In the fifth 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 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 1.91–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, 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 four Sr2+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the twenty-fourth 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 Sr3Ca5Ti3Mn5O24 by Materials Project

Sr3Ca5Ti3Mn5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.78 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 three TiO6 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 four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.79 Å. There are five 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.79 Å. In the second 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.79 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 two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.79 Å. In the fourth 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 six CaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.78 Å. In the fifth 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.78 Å. There are three 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, corners with four MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.92–1.99 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, corners with four MnO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.91–1.97 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.91–1.96 Å. There are five 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 three SrO12 cuboctahedra, and faces with five 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 MnO6 octahedra, corners with four TiO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.93 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the fourth 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the fifth 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two 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 four Ca2+ and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the twenty-fourth 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 K5Na3Ta3Nb5O24 by Materials Project

K5Na3Ta3Nb5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 three TaO6 octahedra, and faces with five NbO6 octahedra. There are seven shorter (2.85 Å) and five longer (2.86 Å) K–O bond lengths. 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 three TaO6 octahedra, and faces with five NbO6 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 three TaO6 octahedra, and faces with five NbO6 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 three TaO6 octahedra, and faces with five NbO6 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 three TaO6 octahedra, and faces with five NbO6 octahedra. There are ten shorter (2.85 Å) and two longer (2.86 Å) K–O bond lengths. 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 three TaO6 octahedra, and faces with five NbO6 octahedra. All Na–O bond lengths are 2.84 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 two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Na–O bond lengths. 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 three TaO6 octahedra, and faces with five NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Na–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four TaO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. 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 TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the third Nb5+ site, 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 octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. 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+, one Ta5+, and one Nb5+ atom. 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 two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4Mn5(FeO8)3 by Materials Project

Sr4Ca4Mn5(FeO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 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. 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 three FeO6 octahedra, and faces with five MnO6 octahedra. There are ten shorter (2.76 Å) and two longer (2.77 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 three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 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 three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 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 three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.74 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 three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.73 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 three FeO6 octahedra, and faces with five 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 three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.75 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 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 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 four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.93 Å) Mn–O bond length. 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 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 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 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 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 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. 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 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 1.91–1.96 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 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 1.94–1.97 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 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 1.93–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, 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+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ 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 Mn+4.60+, 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 Mn+4.60+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.60+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.60+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca5Mn3Fe5O24 by Materials Project

Sr3Ca5Mn3Fe5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 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 three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. There are five 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.75 Å. In the second 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.76 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 two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.76 Å. In the fourth 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 six CaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.74 Å. In the fifth 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.75 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.88–1.95 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 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 three SrO12 cuboctahedra, and faces with five 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 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.93 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+5.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+5.67+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+5.67+ 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 Mn+5.67+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Mn+5.67+, and one Fe3+ atom. 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+, and two Mn+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+5.67+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+5.67+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+5.67+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+5.67+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+5.67+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+5.67+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Na3Ta5Nb3O24 by Materials Project

K5Na3Ta5Nb3O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 three NbO6 octahedra, and faces with five TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) K–O bond lengths. 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 three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 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 three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 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 three NbO6 octahedra, and faces with five TaO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 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 three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) K–O bond lengths. 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 three NbO6 octahedra, and faces with five TaO6 octahedra. All Na–O bond lengths are 2.83 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 two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. 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 three NbO6 octahedra, and faces with five TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Na–O bond lengths. There are five 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 octahedral tilt angles are 0°. There are one shorter (2.00 Å) and five longer (2.01 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 octahedral tilt angles are 0°. 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 TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ta–O bond lengths. In the fourth 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 octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. In the fifth 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 octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 2.00–2.02 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, 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 octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, 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 octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four NbO6 octahedra, faces with three NaO12 cuboctahedra, and faces with five KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two 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 two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one Ta5+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, one Ta5+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one Ta5+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Ca3Ti5Mn3O24 by Materials Project

Sr5Ca3Ti5Mn3O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 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 three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 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 three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.82 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 three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.82 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 three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.81 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 three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.81 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 three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.80 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 three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.81 Å. There are five 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, corners with four MnO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 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 Ti–O bond distances ranging from 1.93–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 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 Ti–O bond distances ranging from 1.93–1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 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. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 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 two equivalent TiO6 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 0–3°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with three CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, 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 four Sr2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Ti4+, and one Mn4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗