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DOE OSTI2020

Materials Data on PaFe3 by Materials Project

PaFe3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to twelve Fe atoms to form PaFe12 cuboctahedra that share corners with six equivalent PaFe12 cuboctahedra, corners with twelve FePa4Fe8 cuboctahedra, edges with eighteen FePa4Fe8 cuboctahedra, faces with eight PaFe12 cuboctahedra, and faces with twelve FePa4Fe8 cuboctahedra. There are a spread of Pa–Fe bond distances ranging from 2.67–2.88 Å. In the second Pa site, Pa is bonded to twelve Fe atoms to form PaFe12 cuboctahedra that share corners with six equivalent PaFe12 cuboctahedra, corners with twelve FePa4Fe8 cuboctahedra, edges with eighteen FePa4Fe8 cuboctahedra, faces with eight PaFe12 cuboctahedra, and faces with twelve FePa4Fe8 cuboctahedra. There are a spread of Pa–Fe bond distances ranging from 2.67–2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.88 Å. In the second Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.85 Å. In the third Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.88 Å. In the fifth Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.86 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to four Pa and eight Fe atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent PaFe12 cuboctahedra, corners with fourteen FePa4Fe8 cuboctahedra, edges with six PaFe12 cuboctahedra, edges with twelve FePa4Fe8 cuboctahedra, faces with four PaFe12 cuboctahedra, and faces with sixteen FePa4Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Nb10O30 by Materials Project

Ba9Nb10O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.95 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.95 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. There are five inequivalent Nb+4.20+ sites. In the first Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the second Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the third Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.10 Å. In the fourth Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.11 Å. In the fifth Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.06 Å) and four longer (2.07 Å) Nb–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.20+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Ta10O30 by Materials Project

K9Ta10O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. In the third K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.85 Å. In the fourth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are two shorter (2.82 Å) and ten longer (2.85 Å) K–O bond lengths. In the fifth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. There are five inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.04 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ta–O bond lengths. In the fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the second O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the third O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the fourth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the fifth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the sixth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the seventh O site, O is bonded in a distorted linear geometry to four K and two equivalent Ta atoms. In the eighth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the ninth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the tenth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the twelfth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the thirteenth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the fifteenth O site, O is bonded in a distorted linear geometry to four K and two equivalent Ta atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Na2Ti3Nb2O15 by Materials Project

Na2Ba3Ti3Nb2O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, corners with six BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.87 Å. 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 five equivalent NaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.89 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent NaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 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 NbO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.99–2.03 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+, one Ba2+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) O–Ba bond lengths. Both O–Ti bond lengths are 2.01 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15N16 by Materials Project

Mo15N16 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are fifteen inequivalent Mo+3.20+ sites. In the first Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.20 Å. In the second Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.21 Å. In the third Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.16–2.21 Å. In the fourth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.19 Å. In the fifth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Mo–N bond distances ranging from 2.11–2.22 Å. In the sixth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mo–N bond distances ranging from 2.09–2.29 Å. In the seventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.22 Å. In the eighth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.08–2.28 Å. In the ninth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.11–2.23 Å. In the tenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.24 Å. In the eleventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.21 Å. In the twelfth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.13–2.22 Å. In the thirteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.23 Å. In the fourteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.22 Å. In the fifteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.19 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with five NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with seven NMo6 pentagonal pyramids. In the second N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the third N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with four NMo5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and an edgeedge with one NMo5 trigonal bipyramid. In the sixth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the ninth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the tenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, a cornercorner with one NMo5 trigonal bipyramid, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids. In the eleventh N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the thirteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fifteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the sixteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Nb7S24 by Materials Project

Ba8Nb7S24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Ba–S bond distances ranging from 3.41–3.54 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with four NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ba–S bond distances ranging from 3.40–3.55 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ba–S bond distances ranging from 3.39–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with five NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Ba–S bond distances ranging from 3.39–3.53 Å. There are four inequivalent Nb+4.57+ sites. In the first Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are three shorter (2.31 Å) and three longer (2.72 Å) Nb–S bond lengths. In the second Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.41–2.56 Å. In the third Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.51 Å. In the fourth Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two equivalent NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the ninth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the eleventh S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPr11Se16 by Materials Project

YbPr11Se16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Yb is bonded to eight Se atoms to form distorted YbSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 3.01–3.21 Å. There are six inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.21 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.04–3.21 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, an edgeedge with one YbSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent YbSe8 hexagonal bipyramids, edges with two equivalent PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.21 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded to one Yb and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SeYbPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Yb and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to one Yb and five Pr atoms to form distorted SeYbPr5 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SeYbPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the seventh Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eighth Se site, Se is bonded to one Yb and five Pr atoms to form distorted SeYbPr5 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SePr6 octahedra, and faces with five SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co27Se32 by Materials Project

Co27Se32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Co+2.37+ sites. In the first Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.55 Å. In the second Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.51 Å. In the third Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.38–2.49 Å. In the fourth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.43–2.45 Å. In the fifth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.59 Å. In the sixth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the seventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the eighth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the ninth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.63 Å. In the tenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.62 Å. In the eleventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.60 Å. In the twelfth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Co–Se bond distances ranging from 2.42–2.47 Å. In the thirteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.45 Å. In the fourteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the fifteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.37+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.37+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La7Ti3Cr7O30 by Materials Project

Ba3La7Ti3Cr7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.91 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.90 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.89 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.11 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 CrO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. There are seven inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, one Ti4+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and two Cr3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Cr3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Ti4+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La2Fe2Cu2O11 by Materials Project

Ba2La2Fe2Cu2O11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with four FeO6 octahedra, and faces with two equivalent CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with four CuO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.80 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five CuO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.85 Å) and four longer (1.92 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one CuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five CuO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five FeO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.01 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five FeO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.94 Å) and one longer (2.00 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Fe3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Cu3+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeCu octahedra. The corner-sharing octahedra tilt angles range from 9–17°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Pb3O10 by Materials Project

Ba4Pb3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.28 Å. There are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are four shorter (2.19 Å) and two longer (2.20 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with five PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Pb–O bond distances ranging from 2.18–2.20 Å. In the third Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with five PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Pb–O bond distances ranging from 2.18–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa4Pb2 octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa4Pb2 octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Pb4+ atoms. In the fourth O2- site, O2- is bonded to five Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with sixteen OBa4Pb2 octahedra, edges with eight OBa5Pb octahedra, and faces with four OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Pb4+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the tenth O2- site, O2- is bonded to five Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with sixteen OBa4Pb2 octahedra, edges with eight OBa5Pb octahedra, and faces with four OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 11–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(PtO3)3 by Materials Project

Ba4(PtO3)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.31 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.41 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.12 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.06 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.95 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.03 Å. There are nine inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.08 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.14 Å. In the third Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.05–2.12 Å. In the fourth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.19 Å. In the fifth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the sixth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.09 Å. In the seventh Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.15 Å. In the eighth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the ninth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Pt–O bond lengths. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and faces with two OBa4Pt square pyramids. The corner-sharing octahedra tilt angles range from 36–40°. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twelfth O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 10–63°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 36–40°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 27–36°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaMnFe7O24 by Materials Project

Sr7CaMnFe7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are one shorter (2.75 Å) and eleven longer (2.76 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are six shorter (2.76 Å) and six longer (2.77 Å) Sr–O bond lengths. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. All Ca–O bond lengths are 2.74 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Mn, and one Fe atom. In the fourth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Mn, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Mg5Mo3(WO15)2 by Materials Project

Sr10Mg5Mo3(WO15)2 crystallizes in the triclinic P-1 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 distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.10 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one WO6 octahedra, corners with five MoO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five equivalent WO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are five shorter (2.08 Å) and one longer (2.09 Å) Mg–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There is five shorter (1.95 Å) and one longer (1.96 Å) W–O bond length. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MgO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There is one shorter (1.94 Å) and five longer (1.95 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. All Mo–O bond lengths are 1.95 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6ZnFe by Materials Project

Mg6FeZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Zn atoms to form distorted MgMg8Zn2Fe2 cuboctahedra that share corners with four equivalent FeMg10Zn2 cuboctahedra, corners with four equivalent ZnMg10Fe2 cuboctahedra, corners with ten equivalent MgMg8Zn2Fe2 cuboctahedra, edges with two equivalent FeMg10Zn2 cuboctahedra, edges with two equivalent ZnMg10Fe2 cuboctahedra, edges with ten MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Zn2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.09 Å. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Fe bond lengths. Both Mg–Zn bond lengths are 3.05 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Zn atoms to form distorted MgMg8Zn2Fe2 cuboctahedra that share corners with fourteen MgMg8Zn2Fe2 cuboctahedra, edges with four equivalent FeMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Fe2 cuboctahedra, edges with eight MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Zn2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.20 Å. Both Mg–Fe bond lengths are 2.93 Å. Both Mg–Zn bond lengths are 2.97 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with fourteen MgMg8Zn2Fe2 cuboctahedra, edges with four equivalent ZnMg10Fe2 cuboctahedra, edges with twelve MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, faces with six equivalent FeMg10Zn2 cuboctahedra, and faces with ten MgMg8Zn2Fe2 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. Both Mg–Zn bond lengths are 2.93 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent Fe atoms. Both Mg–Fe bond lengths are 2.90 Å. Fe is bonded to ten Mg and two equivalent Zn atoms to form FeMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Zn2 cuboctahedra, corners with eight equivalent MgMg8Zn2Fe2 cuboctahedra, edges with two equivalent ZnMg10Fe2 cuboctahedra, edges with twelve MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Zn2Fe2 cuboctahedra. Both Fe–Zn bond lengths are 3.07 Å. Zn is bonded to ten Mg and two equivalent Fe atoms to form ZnMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Zn2 cuboctahedra, corners with six equivalent ZnMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Zn2Fe2 cuboctahedra, edges with two equivalent FeMg10Zn2 cuboctahedra, edges with sixteen MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with ten MgMg8Zn2Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CdSn by Materials Project

Mg6CdSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent SnMg10Cd2 cuboctahedra, corners with ten equivalent MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with ten MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. Both Mg–Cd bond lengths are 3.13 Å. There are one shorter (3.18 Å) and one longer (3.23 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent Sn atoms. There are four shorter (3.17 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with eight MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Mg–Cd bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Mg–Cd bond lengths are 3.13 Å. Cd is bonded to ten Mg and two equivalent Sn atoms to form CdMg10Sn2 cuboctahedra that share corners with six equivalent CdMg10Sn2 cuboctahedra, corners with twelve MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Cd–Sn bond lengths are 3.31 Å. Sn is bonded to ten Mg and two equivalent Cd atoms to form SnMg10Cd2 cuboctahedra that share corners with six equivalent SnMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Fe34C3 by Materials Project

Tb4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Tb–Fe bond distances ranging from 3.04–3.39 Å. Both Tb–C bond lengths are 2.52 Å. In the second Tb site, Tb is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Tb–Fe bond distances ranging from 3.02–3.33 Å. The Tb–C bond length is 2.54 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. The Fe–C bond length is 1.86 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.74 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with nine FeTb2Fe10 cuboctahedra, corners with four CTb2Fe4 octahedra, edges with three FeTb2Fe10 cuboctahedra, edges with two CTb2Fe4 octahedra, and faces with nine FeTb2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, an edgeedge with one CTb2Fe4 octahedra, and faces with twelve FeTb2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.68 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.68 Å. In the ninth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.47 Å) and two longer (2.49 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, a cornercorner with one CTb2Fe4 octahedra, edges with five FeTb2Fe10 cuboctahedra, faces with nine FeTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.49 Å. In the twelfth Fe site, Fe is bonded to two Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with fifteen FeTb2Fe10 cuboctahedra, edges with three FeTb3Fe9 cuboctahedra, faces with eleven FeTb2Fe10 cuboctahedra, and faces with three CTb2Fe4 octahedra. There are one shorter (2.47 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with twelve FeTb2Fe10 cuboctahedra, corners with four CTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. Both Fe–Fe bond lengths are 2.54 Å. In the fourteenth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with thirteen FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with six FeTb2Fe10 cuboctahedra, faces with eleven FeTb2Fe10 cuboctahedra, and a faceface with one CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with seven FeTb2Fe10 cuboctahedra, faces with ten FeTb2Fe10 cuboctahedra, and a faceface with one CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two inequivalent C sites. In the first C site, C is bonded to two Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with twelve FeTb2Fe10 cuboctahedra, a cornercorner with one CTb2Fe4 octahedra, edges with two FeTb2Fe10 cuboctahedra, and faces with seven FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3(CoNi2)2 by Materials Project

U3(CoNi2)2 is Hexagonal Laves-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to four Co and eight Ni atoms. There are a spread of U–Co bond distances ranging from 2.85–2.89 Å. There are a spread of U–Ni bond distances ranging from 2.90–2.94 Å. In the second U site, U is bonded in a 12-coordinate geometry to five Co and seven Ni atoms. There are a spread of U–Co bond distances ranging from 2.86–2.90 Å. There are a spread of U–Ni bond distances ranging from 2.91–2.94 Å. In the third U site, U is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. There are two shorter (2.86 Å) and one longer (2.87 Å) U–Co bond lengths. There are a spread of U–Ni bond distances ranging from 2.91–2.94 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six U, two equivalent Co, and four Ni atoms to form CoU6Co2Ni4 cuboctahedra that share corners with six CoU6Co2Ni4 cuboctahedra, corners with twelve NiU6Co2Ni4 cuboctahedra, edges with six CoU6Co2Ni4 cuboctahedra, faces with four equivalent CoU6Co2Ni4 cuboctahedra, and faces with fourteen NiU6Co2Ni4 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. All Co–Ni bond lengths are 2.50 Å. In the second Co site, Co is bonded to six U and six Ni atoms to form CoU6Ni6 cuboctahedra that share corners with eight CoU6Co2Ni4 cuboctahedra, corners with ten NiU6Co2Ni4 cuboctahedra, edges with six CoU6Co2Ni4 cuboctahedra, a faceface with one CoU6Co2Ni4 cuboctahedra, and faces with seventeen NiU6Co2Ni4 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.49–2.52 Å. In the third Co site, Co is bonded to six U, two equivalent Co, and four Ni atoms to form CoU6Co2Ni4 cuboctahedra that share corners with eight CoU6Ni6 cuboctahedra, corners with ten NiU6Co2Ni4 cuboctahedra, edges with two equivalent CoU6Co2Ni4 cuboctahedra, edges with four equivalent NiU6Co2Ni4 cuboctahedra, faces with six CoU6Co2Ni4 cuboctahedra, and faces with twelve NiU6Co3Ni3 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Co–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six U, two equivalent Co, and four Ni atoms to form NiU6Co2Ni4 cuboctahedra that share corners with five CoU6Co2Ni4 cuboctahedra, corners with thirteen NiU6Co2Ni4 cuboctahedra, edges with two equivalent CoU6Co2Ni4 cuboctahedra, edges with four equivalent NiU6Co2Ni4 cuboctahedra, faces with six CoU6Co2Ni4 cuboctahedra, and faces with twelve NiU6Co3Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to six U, three Co, and three Ni atoms to form NiU6Co3Ni3 cuboctahedra that share corners with six CoU6Co2Ni4 cuboctahedra, corners with twelve NiU6Co2Ni4 cuboctahedra, edges with six equivalent NiU6Co3Ni3 cuboctahedra, faces with nine CoU6Co2Ni4 cuboctahedra, and faces with nine NiU6Co2Ni4 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.44 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent U, two equivalent Co, and four Ni atoms to form NiU6Co2Ni4 cuboctahedra that share corners with four equivalent CoU6Ni6 cuboctahedra, corners with fourteen NiU6Co2Ni4 cuboctahedra, edges with six equivalent NiU6Co2Ni4 cuboctahedra, faces with six equivalent CoU6Ni6 cuboctahedra, and faces with twelve NiU6Co2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å. In the fourth Ni site, Ni is bonded to six U, four Co, and two equivalent Ni atoms to form NiU6Co4Ni2 cuboctahedra that share corners with four equivalent CoU6Ni6 cuboctahedra, corners with fourteen NiU6Co2Ni4 cuboctahedra, edges with six NiU6Co2Ni4 cuboctahedra, faces with eight NiU6Co2Ni4 cuboctahedra, and faces with ten CoU6Co2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six U, two equivalent Co, and four Ni atoms to form NiU6Co2Ni4 cuboctahedra that share corners with six CoU6Co2Ni4 cuboctahedra, corners with twelve NiU6Co2Ni4 cuboctahedra, edges with six NiU6Co4Ni2 cuboctahedra, faces with seven CoU6Co2Ni4 cuboctahedra, and faces with eleven NiU6Co2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗