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DOE OSTI2020

Materials Data on SrCa5Mn4(GaO8)2 by Materials Project

SrCa5Mn4(GaO8)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.14 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OSrCa3Mn2 octahedra and corners with two equivalent OCa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four OSrCa3Mn2 octahedra and corners with two equivalent OCa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. In the third O2- site, O2- is bonded to one Sr2+, three Ca2+, and two Mn+3.50+ atoms to form distorted OSrCa3Mn2 octahedra that share corners with two equivalent OSrCa3Mn2 octahedra, corners with two OCa2Ga2 tetrahedra, an edgeedge with one OSrCa3Mn2 octahedra, and faces with two equivalent OSrCa3Mn2 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. In the fourth O2- site, O2- is bonded to one Sr2+, three Ca2+, and two Mn+3.50+ atoms to form distorted OSrCa3Mn2 octahedra that share corners with two equivalent OSrCa3Mn2 octahedra, corners with two OCa2Ga2 tetrahedra, an edgeedge with one OSrCa3Mn2 octahedra, and faces with two equivalent OSrCa3Mn2 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Mn+3.50+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Mn+3.50+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ca2+, and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ca2+, and two Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3OsN3 by Materials Project

Ba3OsN3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.91–3.02 Å. In the second Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.90–3.00 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.90–3.03 Å. Os3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) Os–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 22–43°. In the second N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 21–42°. In the third N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 21–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaSmMn3O9 by Materials Project

BaSmLaMn3O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.69–2.93 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–2.96 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.82 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.80 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–24°. There is three shorter (1.99 Å) and three longer (2.00 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are three shorter (1.97 Å) and three longer (2.04 Å) Mn–O bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are three shorter (1.98 Å) and three longer (2.04 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Sm3+, one La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Sm3+, one La3+, and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (2.13 Å) and two longer (2.26 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.04 Å) and two longer (2.33 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.10 Å) and two longer (2.16 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. There are three inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are four shorter (2.01 Å) and two longer (2.09 Å) Co–O bond lengths. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.97–2.16 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.47 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the seventh O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2FeCoClF7 by Materials Project

Ba2FeCoF7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Cl1- and six F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.23 Å. Fe2+ is bonded to one Cl1- and five F1- atoms to form distorted FeClF5 octahedra that share corners with four equivalent CoClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Fe–Cl bond length is 2.58 Å. There are four shorter (2.07 Å) and one longer (2.13 Å) Fe–F bond lengths. Co2+ is bonded to one Cl1- and five F1- atoms to form CoClF5 octahedra that share corners with four equivalent FeClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Co–Cl bond length is 2.54 Å. There are four shorter (2.04 Å) and one longer (2.07 Å) Co–F bond lengths. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Fe2+, and one Co2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Fe2+, and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Fe2+, and one Co2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co8Cu7(MoO4)12 by Materials Project

Co8Cu7(MoO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–60°. There is two shorter (1.79 Å) and two longer (1.85 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.86 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. There are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.62 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.62 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.24 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.11–2.26 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.10–2.28 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu+1.14+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn6O12 by Materials Project

LiMn6O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. There are eighteen inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the seventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the eighth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the ninth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the tenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the eleventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the twelfth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the thirteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fourteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fifteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the sixteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the seventeenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form corner-sharing OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the thirty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3RuO4 by Materials Project

Na3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent RuO6 octahedra, edges with three RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Na–O bond distances ranging from 2.30–2.67 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with six NaO6 octahedra, and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.35 Å) and two longer (2.43 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are four shorter (2.30 Å) and two longer (2.83 Å) Na–O bond lengths. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ru5+ atoms to form a mixture of edge and corner-sharing ONa3Ru3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded to four Na1+ and two Ru5+ atoms to form distorted ONa4Ru2 octahedra that share corners with six ONa4Ru2 octahedra and edges with seven ONa3Ru3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to five Na1+ and one Ru5+ atom to form distorted ONa5Ru octahedra that share corners with six ONa4Ru2 octahedra and edges with five ONa3Ru3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCoRuO6 by Materials Project

LaSrCoRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.81 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.85 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Co–O bond distances ranging from 2.06–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaP2W7O25 by Materials Project

NaW7P2O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. There are seven inequivalent W+5.57+ sites. In the first W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of W–O bond distances ranging from 1.83–2.05 Å. In the second W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the third W+5.57+ site, W+5.57+ 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 1.90–2.08 Å. In the fourth W+5.57+ site, W+5.57+ 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 8–25°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the fifth W+5.57+ site, W+5.57+ 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 1–21°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. In the sixth W+5.57+ site, W+5.57+ 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 4–25°. There are a spread of W–O bond distances ranging from 1.81–2.09 Å. In the seventh W+5.57+ site, W+5.57+ 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 4–21°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. 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 14–42°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 14–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two W+5.57+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one W+5.57+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W+5.57+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one W+5.57+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4MnS7 by Materials Project

Yb4MnS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with two equivalent YbS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with three equivalent YbS6 octahedra, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Yb–S bond distances ranging from 2.66–2.84 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with six YbS6 octahedra, corners with two equivalent YbS5 square pyramids, edges with two equivalent MnS6 octahedra, edges with four YbS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Yb–S bond distances ranging from 2.77–3.03 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one YbS6 octahedra, a cornercorner with one MnS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, corners with two equivalent YbS5 square pyramids, edges with two equivalent YbS6 octahedra, an edgeedge with one YbS7 pentagonal bipyramid, and edges with three equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Yb–S bond distances ranging from 2.67–2.99 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, a cornercorner with one SYb4S trigonal bipyramid, edges with two equivalent YbS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Yb–S bond distances ranging from 2.65–3.14 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three YbS6 octahedra, corners with two equivalent YbS5 square pyramids, corners with two equivalent SYb4S trigonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Mn–S bond distances ranging from 2.26–2.55 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Mn2+, and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded to four Yb3+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share a cornercorner with one YbS6 octahedra, corners with two equivalent MnS6 octahedra, corners with two equivalent SYb4 tetrahedra, corners with four equivalent SYb5 trigonal bipyramids, and edges with three SYb4S trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–67°. In the fourth S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb3Mn2 square pyramids, corners with four equivalent SYb4 tetrahedra, corners with four equivalent SYb4S trigonal bipyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4S trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded to four Yb3+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb4 tetrahedra, corners with six SYb4S trigonal bipyramids, edges with two equivalent SYb3Mn2 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three Yb3+ and two equivalent Mn2+ atoms to form distorted SYb3Mn2 square pyramids that share corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Mn2 square pyramids, and edges with two equivalent SYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi3Al8O19 by Materials Project

SrTi3Al8O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sr–O bond distances ranging from 2.65–3.05 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 TiO6 octahedra, corners with four AlO6 octahedra, corners with three AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three AlO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three AlO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, edges with three AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, edges with three AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. There are seventeen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Al–O bond distances ranging from 1.82–2.14 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two TiO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Al–O bond distances ranging from 1.86–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Al–O bond distances ranging from 1.86–2.06 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four TiO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four TiO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two Ti4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two Ti4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Ti4+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ti4+, and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2Lu3(BiO6)3 by Materials Project

Ba4Sr2Lu3(BiO6)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.39 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.06 Å. There are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Lu–O bond distances ranging from 2.18–2.20 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are one shorter (2.13 Å) and five longer (2.14 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Lu3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Lu3+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Lu3+, and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Lu3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4Xe3(O5F7)2 by Materials Project

Xe3Re4(O5F7)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Xe3Re4(O5F7)2 cluster. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.22 Å. In the second Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.06 Å. The Xe–F bond length is 2.43 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to two O and four F atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.08 Å. In the second Re site, Re is bonded to two O and four F atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.28 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Xe atoms. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Re atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Re atoms. In the third F site, F is bonded in a single-bond geometry to one Re atom. In the fourth F site, F is bonded in a single-bond geometry to one Re atom. In the fifth F site, F is bonded in a single-bond geometry to one Re atom. In the sixth F site, F is bonded in a single-bond geometry to one Re atom. In the seventh F site, F is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3Sb(PO4)6 by Materials Project

Li6Mn3Sb(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.72 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.67 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.30 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.02 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–50°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mn+2.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn+2.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+2.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+2.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaCuRuO6 by Materials Project

SrLaCuRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ru–O bond distances ranging from 1.96–1.99 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3Mn4O10 by Materials Project

SrLa3Mn4O10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.72 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.87 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.01 Å. There are four inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.38 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Mn–O bond distances ranging from 2.03–2.17 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one La3+, and two Mn+2.25+ atoms to form OSrLaMn2 tetrahedra that share corners with two equivalent OSrLa3Mn2 octahedra and corners with two equivalent OLa2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. In the second O2- site, O2- is bonded to two La3+ and two Mn+2.25+ atoms to form OLa2Mn2 tetrahedra that share corners with two equivalent OSrLa3Mn2 octahedra and corners with two equivalent OSrLaMn2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+, three La3+, and two Mn+2.25+ atoms to form distorted corner-sharing OSrLa3Mn2 octahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Mn+2.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+2.25+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one La3+, and two Mn+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CoNiO6 by Materials Project

La2CoNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Co–O bond lengths are 1.90 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ni–O bond lengths are 2.05 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Co4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗