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DOE OSTI2020

Materials Data on Sr3CaTi3MnO12 by Materials Project

Sr3CaTi3MnO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.79 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 MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.97 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2ZnSb2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn2 by Materials Project

MgIn2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the fourth Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. In the fifth Mg site, Mg is bonded to three equivalent Mg and nine In atoms to form distorted MgMg3In9 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with six equivalent MgMg3In9 cuboctahedra, edges with twelve InMg4In8 cuboctahedra, faces with four MgMg3In9 cuboctahedra, and faces with sixteen InMg4In8 cuboctahedra. There are a spread of Mg–In bond distances ranging from 3.26–3.30 Å. There are six inequivalent In sites. In the first In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.31 Å. In the second In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.31 Å. In the third In site, In is bonded to six equivalent Mg and six In atoms to form distorted InMg6In6 cuboctahedra that share corners with six equivalent InMg6In6 cuboctahedra, corners with twelve MgMg3In9 cuboctahedra, edges with eighteen InMg4In8 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. Both In–In bond lengths are 3.27 Å. In the fourth In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.31 Å. In the fifth In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.31 Å) In–In bond lengths. In the sixth In site, In is bonded to four Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InMg4In8 cuboctahedra, edges with eight MgMg3In9 cuboctahedra, edges with ten InMg6In6 cuboctahedra, faces with eight MgMg3In9 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are one shorter (3.29 Å) and two longer (3.31 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on KMg14Zr by Materials Project

KMg14Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Zr atoms to form KMg10Zr2 cuboctahedra that share corners with six equivalent KMg10Zr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent ZrK2Mg10 cuboctahedra, edges with eight MgK2Mg8Zr2 cuboctahedra, faces with two equivalent ZrK2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.27–3.33 Å. Both K–Zr bond lengths are 3.33 Å. There are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Zr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrK2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.33 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrK2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent KMg10Zr2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. In the third Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Zr atoms to form distorted MgK2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent KMg10Zr2 cuboctahedra, edges with two equivalent ZrK2Mg10 cuboctahedra, edges with ten MgK2Mg8Zr2 cuboctahedra, faces with two equivalent KMg10Zr2 cuboctahedra, faces with two equivalent ZrK2Mg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.36 Å. There are one shorter (3.20 Å) and one longer (3.37 Å) Mg–Zr bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Zr2 cuboctahedra, corners with four equivalent ZrK2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. In the fifth Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Zr atoms to form distorted MgK2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent KMg10Zr2 cuboctahedra, edges with two equivalent ZrK2Mg10 cuboctahedra, edges with ten MgK2Mg8Zr2 cuboctahedra, faces with two equivalent KMg10Zr2 cuboctahedra, faces with two equivalent ZrK2Mg10 cuboctahedra, and faces with eight MgK2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.30 Å. There are one shorter (3.20 Å) and one longer (3.37 Å) Mg–Zr bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Zr2 cuboctahedra, corners with four equivalent ZrK2Mg10 cuboctahedra, corners with ten MgK2Mg8Zr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one K, ten Mg, and one Zr atom. The Mg–K bond length is 3.33 Å. There are a spread of Mg–Mg bond distances ranging from 3.13–3.47 Å. The Mg–Zr bond length is 3.23 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to one K, ten Mg, and one Zr atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.47 Å. The Mg–Zr bond length is 3.23 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one K, ten Mg, and one Zr atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.39 Å. The Mg–Zr bond length is 3.23 Å. In the tenth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with ten MgMg11Zr cuboctahedra, edges with two equivalent ZrK2Mg10 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one ZrK2Mg10 cuboctahedra, faces with three equivalent KMg10Zr2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are one shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.21 Å. In the eleventh Mg site, Mg is bonded to one K and eleven Mg atoms to form distorted MgKMg11 cuboctahedra that share corners with ten MgMg11Zr cuboctahedra, edges with two equivalent KMg10Zr2 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one KMg10Zr2 cuboctahedra, faces with three equivalent ZrK2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Mg bond length is 3.12 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Zr2 cuboctahedra, corners with four equivalent ZrK2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.25 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent KMg10Zr2 cuboctahedra, corners with four equivalent ZrK2Mg10 cuboctahedra, corners with ten MgK2Mg8Zr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.15 Å. Zr is bonded to two equivalent K and ten Mg atoms to form distorted ZrK2Mg10 cuboctahedra that share corners with six equivalent ZrK2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent KMg10Zr2 cuboctahedra, edges with eight MgK2Mg8Zr2 cuboctahedra, faces with two equivalent KMg10Zr2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ho2Fe(CoO4)3 by Materials Project

Ba2Ho2Fe(CoO4)3 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 to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight HoO12 cuboctahedra, faces with two HoO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight HoO12 cuboctahedra, faces with two HoO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.92 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, and faces with eight CoO6 octahedra. There are eight shorter (2.56 Å) and four longer (2.80 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.54–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.84–2.00 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.79–1.99 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Co–O bond distances ranging from 1.77–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Co+3.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co+3.67+ atom to form a mixture of distorted edge and corner-sharing OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded in a linear geometry to four equivalent Ho3+ and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to four equivalent Ho3+, one Fe3+, and one Co+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SmErTi2(Fe8Co3)2 by Materials Project

ErSmTi2(Fe8Co3)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti, sixteen Fe, and three Co atoms. The Er–Ti bond length is 3.22 Å. There are a spread of Er–Fe bond distances ranging from 2.99–3.25 Å. There are a spread of Er–Co bond distances ranging from 2.89–3.02 Å. Sm is bonded in a 11-coordinate geometry to one Ti, sixteen Fe, and three Co atoms. The Sm–Ti bond length is 3.23 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.26 Å. There are one shorter (2.93 Å) and two longer (3.05 Å) Sm–Co bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Sm, eight Fe, and five Co atoms. There are a spread of Ti–Fe bond distances ranging from 2.57–2.67 Å. There are one shorter (2.32 Å) and four longer (2.83 Å) Ti–Co bond lengths. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Er, eight Fe, and five Co atoms. There are a spread of Ti–Fe bond distances ranging from 2.57–2.68 Å. There are one shorter (2.31 Å) and four longer (2.83 Å) Ti–Co bond lengths. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, one Ti, six Fe, and three Co atoms to form distorted FeEr2TiFe6Co3 cuboctahedra that share corners with four CoErTi2Fe8Co cuboctahedra, corners with sixteen FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoSmTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, faces with four CoSmTi2Fe8Co cuboctahedra, and faces with thirteen FeEr2TiFe6Co3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.70 Å. There are two shorter (2.63 Å) and one longer (2.69 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, six Fe, and three Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. There are two shorter (2.62 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, six Fe, and three Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. There are two shorter (2.62 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Er, one Ti, six Fe, and three Co atoms to form distorted FeEr2TiFe6Co3 cuboctahedra that share corners with four CoErTi2Fe8Co cuboctahedra, corners with sixteen FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoSmTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, faces with four CoErTi2Fe8Co cuboctahedra, and faces with fifteen FeEr2TiFe6Co3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. There are two shorter (2.63 Å) and one longer (2.68 Å) Fe–Co bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, six Fe, and two Co atoms. All Fe–Fe bond lengths are 2.44 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Fe–Co bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Ti, six Fe, and two Co atoms to form distorted FeEr2Ti2Fe6Co2 cuboctahedra that share corners with four CoErTi2Fe8Co cuboctahedra, corners with eighteen FeEr2TiFe6Co3 cuboctahedra, edges with seven FeSmErTiFe6Co3 cuboctahedra, faces with six CoErTi2Fe8Co cuboctahedra, and faces with thirteen FeEr2TiFe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. There are one shorter (2.59 Å) and one longer (2.60 Å) Fe–Co bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Er, six Fe, and four Co atoms to form distorted FeEr2Fe6Co4 cuboctahedra that share corners with sixteen FeEr2TiFe6Co3 cuboctahedra, edges with six FeSmErTiFe6Co3 cuboctahedra, faces with six CoErTi2Fe8Co cuboctahedra, and faces with thirteen FeEr2TiFe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. There are a spread of Fe–Co bond distances ranging from 2.55–2.59 Å. In the eighth Fe site, Fe is bonded to two equivalent Sm, six Fe, and four Co atoms to form distorted FeSm2Fe6Co4 cuboctahedra that share corners with ten FeEr2Ti2Fe6Co2 cuboctahedra, edges with seven FeSmErTiFe6Co3 cuboctahedra, faces with six CoSmTi2Fe8Co cuboctahedra, and faces with ten FeEr2TiFe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. There are three shorter (2.55 Å) and one longer (2.56 Å) Fe–Co bond lengths. In the ninth Fe site, Fe is bonded to one Er, one Sm, one Ti, six Fe, and three Co atoms to form distorted FeSmErTiFe6Co3 cuboctahedra that share corners with three CoSmTi2Fe8Co cuboctahedra, corners with fifteen FeEr2TiFe6Co3 cuboctahedra, edges with two CoSmTi2Fe8Co cuboctahedra, edges with seven FeEr2TiFe6Co3 cuboctahedra, faces with four CoSmTi2Fe8Co cuboctahedra, and faces with ten FeEr2TiFe6Co3 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.36 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.55–2.60 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, one Ti, six Fe, and three Co atoms to form distorted FeSmErTiFe6Co3 cuboctahedra that share corners with three CoSmTi2Fe8Co cuboctahedra, corners with fifteen FeEr2TiFe6Co3 cuboctahedra, edges with two CoErTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, faces with four CoErTi2Fe8Co cuboctahedra, and faces with twelve FeEr2TiFe6Co3 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.37 Å) Fe–Fe bond lengths. There are one shorter (2.56 Å) and two longer (2.59 Å) Fe–Co bond lengths. In the eleventh Fe site, Fe is bonded to two equivalent Sm, one Ti, six Fe, and three Co atoms to form distorted FeSm2TiFe6Co3 cuboctahedra that share corners with three CoErTi2Fe8Co cuboctahedra, corners with fifteen FeEr2TiFe6Co3 cuboctahedra, edges with two CoErTi2Fe8Co cuboctahedra, edges with five FeSm2Fe6Co4 cuboctahedra, faces with four CoSmTi2Fe8Co cuboctahedra, and faces with eight FeSm2Fe6Co4 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.36 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.56–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Er, one Ti, six Fe, and three Co atoms to form distorted FeEr2TiFe6Co3 cuboctahedra that share corners with three CoSmTi2Fe8Co cuboctahedra, corners with fifteen FeEr2TiFe6Co3 cuboctahedra, edges with two CoSmTi2Fe8Co cuboctahedra, edges with eight FeEr2TiFe6Co3 cuboctahedra, faces with four CoErTi2Fe8Co cuboctahedra, and faces with fourteen FeEr2TiFe6Co3 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.36 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.54–2.58 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to one Sm, two equivalent Ti, eight Fe, and one Co atom to form distorted CoSmTi2Fe8Co cuboctahedra that share corners with seven FeEr2TiFe6Co3 cuboctahedra, corners with seven CoSmTi2Fe8Co cuboctahedra, edges with two equivalent CoSmTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, a faceface with one CoErTi2Fe8Co cuboctahedra, and faces with twelve FeEr2TiFe6Co3 cuboctahedra. The Co–Co bond length is 2.39 Å. In the second Co site, Co is bonded to one Er, two equivalent Ti, eight Fe, and one Co atom to form distorted CoErTi2Fe8Co cuboctahedra that share corners with seven CoSmTi2Fe8Co cuboctahedra, corners with eleven FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoErTi2Fe8Co cuboctahedra, edges with four FeSmErTiFe6Co3 cuboctahedra, a faceface with one CoSmTi2Fe8Co cuboctahedra, and faces with seventeen FeEr2TiFe6Co3 cuboctahedra. The Co–Co bond length is 2.39 Å. In the third Co site, Co is bonded to one Er, two equivalent Ti, eight Fe, and one Co atom to form distorted CoErTi2Fe8Co cuboctahedra that share corners with seven CoSmTi2Fe8Co cuboctahedra, corners with nine FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoErTi2Fe8Co cuboctahedra, edges with four FeSmErTiFe6Co3 cuboctahedra, a faceface with one CoSmTi2Fe8Co cuboctahedra, and faces with sixteen FeEr2TiFe6Co3 cuboctahedra. In the fourth Co site, Co is bonded to one Sm, two equivalent Ti, eight Fe, and one Co atom to form distorted CoSmTi2Fe8Co cuboctahedra that share corners with seven CoSmTi2Fe8Co cuboctahedra, corners with nine FeEr2TiFe6Co3 cuboctahedra, edges with two equivalent CoSmTi2Fe8Co cuboctahedra, edges with six FeEr2TiFe6Co3 cuboctahedra, a faceface with one CoErTi2Fe8Co cuboctahedra, and faces with thirteen FeEr2TiFe6Co3 cuboctahedra. In the fifth Co site, Co is bonded in a 1-coordinate geometry to one Er, one Ti, and eight Fe atoms. In the sixth Co site, Co is bonded in a 1-coordinate geometry to one Sm, one Ti, and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Fe10O27 by Materials Project

Sr10Fe10O27 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.04 Å. In the second Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.73–3.11 Å. In the fifth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.73 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the second Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.88 Å. In the third Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the seventh Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the eighth Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is one shorter (1.85 Å) and three longer (1.88 Å) Fe–O bond length. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the third O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the fourth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the fifth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the sixth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the seventh O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the eighth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the ninth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the tenth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the eleventh O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the twelfth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the thirteenth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fourteenth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Fe atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the seventeenth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eighteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Fe atoms. In the nineteenth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the twentieth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the twenty-first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the twenty-second O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni15Sn by Materials Project

Ni15Al4Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Sn2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiAl2Ni8Sn2 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. All Ni–Sn bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiAl2Ni8Sn2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.54 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Sn atoms to form distorted NiAl2Ni8Sn2 cuboctahedra that share corners with twelve NiAl2Ni8Sn2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiNi8Sn4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.50 Å. Both Ni–Sn bond lengths are 2.63 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sn2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. All Ni–Al bond lengths are 2.54 Å. In the seventh Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sn2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiNi8Sn4 cuboctahedra, a faceface with one SnNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Sn2 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with twelve NiAl2Ni8Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe27Co7C2 by Materials Project

Sm4Fe27Co7C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted single-bond geometry to ten Fe, four Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.32 Å. There are a spread of Sm–Co bond distances ranging from 3.07–3.34 Å. The Sm–C bond length is 2.55 Å. In the second Sm site, Sm is bonded in a distorted single-bond geometry to eleven Fe, three Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.31 Å. There are one shorter (3.27 Å) and two longer (3.34 Å) Sm–Co bond lengths. The Sm–C bond length is 2.56 Å. In the third Sm site, Sm is bonded in a distorted single-bond geometry to eleven Fe, three Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.30 Å. There are one shorter (3.27 Å) and two longer (3.34 Å) Sm–Co bond lengths. The Sm–C bond length is 2.56 Å. In the fourth Sm site, Sm is bonded in a distorted single-bond geometry to eleven Fe, three Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.30 Å. There are one shorter (3.27 Å) and two longer (3.34 Å) Sm–Co bond lengths. The Sm–C bond length is 2.55 Å. There are seventeen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe, two equivalent Co, and one C atom. There are four shorter (2.55 Å) and one longer (2.67 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.48 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe, two equivalent Co, and one C atom. There are four shorter (2.56 Å) and one longer (2.66 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.47 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form distorted FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe10 cuboctahedra, faces with three CoSm2Fe10 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.54–2.67 Å. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form distorted FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe10 cuboctahedra, faces with three CoSm2Fe9Co cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.54–2.67 Å. Both Fe–Co bond lengths are 2.47 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe, two equivalent Co, and one C atom. There are two shorter (2.56 Å) and one longer (2.66 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.48 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to four Fe, three Co, and one C atom. Both Fe–Fe bond lengths are 2.55 Å. There are two shorter (2.47 Å) and one longer (2.64 Å) Fe–Co bond lengths. The Fe–C bond length is 1.92 Å. In the seventh Fe site, Fe is bonded to three Sm, six Fe, and three Co atoms to form distorted FeSm3Fe6Co3 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe9Co cuboctahedra, faces with three CoSm2Fe9Co cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.53–2.67 Å. There are a spread of Fe–Co bond distances ranging from 2.46–2.63 Å. In the eighth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form distorted FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe10 cuboctahedra, faces with three CoSm2Fe10 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.54–2.67 Å. Both Fe–Co bond lengths are 2.47 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Co, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.74 Å. Both Fe–Co bond lengths are 2.44 Å. The Fe–C bond length is 1.85 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to five Fe, three Co, and one C atom. There are two shorter (2.47 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are two shorter (2.44 Å) and one longer (2.74 Å) Fe–Co bond lengths. The Fe–C bond length is 1.84 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.75 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Co bond lengths. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Co atoms. There are one shorter (2.49 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.73 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Co atoms. There are one shorter (2.50 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.75 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.75 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Co bond lengths. In the fifteenth Fe site, Fe is bonded in a 5-coordinate geometry to one Sm, ten Fe, and three Co atoms. The Fe–Fe bond length is 2.36 Å. All Fe–Co bond lengths are 2.64 Å. In the sixteenth Fe site, Fe is bonded in a 5-coordinate geometry to one Sm, ten Fe, and three Co atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Fe–Co bond lengths. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, nine Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.33–2.66 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two Sm, nine Fe, and one Co atom to form distorted CoSm2Fe9Co cuboctahedra that share corners with four FeSm3Fe7Co2 cuboctahedra, corners with four CoSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and faces with four CoSm2Fe9Co cuboctahedra. The corner-sharing octahedral tilt angles are 45°. The Co–Co bond length is 2.63 Å. In the second Co site, Co is bonded to two Sm and ten Fe atoms to form distorted CoSm2Fe10 cuboctahedra that share corners with four FeSm3Fe7Co2 cuboctahedra, corners with four CoSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and faces with four CoSm2Fe9Co cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the third Co site, Co is bonded to two Sm and ten Fe atoms to form distorted CoSm2Fe10 cuboctahedra that share corners with four CoSm2Fe10 cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, faces with four CoSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. In the fourth Co site, Co is bonded to two Sm, nine Fe, and one Co atom to form distorted CoSm2Fe9Co cuboctahedra that share corners with four CoSm2Fe9Co cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, faces with four CoSm2Fe9Co cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The Co–Co bond length is 2.65 Å. In the fifth Co site, Co is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three Co atoms. There are two inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two CoSm2Fe9Co cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and faces with four equivalent CoSm2Fe10 cuboctahedra. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two CoSm2Fe9Co cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe6Co3 cuboctahedra, and faces with four equivalent CoSm2Fe9Co cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Pd12Pb by Materials Project

Pd12PbBi3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, one Pb, and three Bi atoms to form PdBi3Pd8Pb cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with fourteen PdBi3Pd8Pb cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with four BiPd12 cuboctahedra, edges with twelve PdBi3Pd8Pb cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with three BiPd12 cuboctahedra, and faces with sixteen PdBi3Pd8Pb cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.90–2.94 Å. The Pd–Pb bond length is 2.90 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Pd–Bi bond lengths. In the second Pd site, Pd is bonded to eight Pd, two equivalent Pb, and two equivalent Bi atoms to form PdBi2Pd8Pb2 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with two equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–3.00 Å. There are one shorter (2.89 Å) and one longer (2.95 Å) Pd–Pb bond lengths. Both Pd–Bi bond lengths are 2.94 Å. In the third Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.99 Å. There are a spread of Pd–Bi bond distances ranging from 2.88–2.98 Å. In the fourth Pd site, Pd is bonded to eight Pd, two equivalent Pb, and two equivalent Bi atoms to form PdBi2Pd8Pb2 cuboctahedra that share corners with four PdBi2Pd8Pb2 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, corners with four equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with twelve PdBi3Pd8Pb cuboctahedra. Both Pd–Pb bond lengths are 2.93 Å. Both Pd–Bi bond lengths are 2.97 Å. In the fifth Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four PdBi2Pd8Pb2 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, corners with four equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi3Pd8Pb cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with twelve PdBi3Pd8Pb cuboctahedra. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. In the sixth Pd site, Pd is bonded to eight Pd, one Pb, and three Bi atoms to form PdBi3Pd8Pb cuboctahedra that share corners with eight equivalent BiPd12 cuboctahedra, corners with ten PdBi3Pd8Pb cuboctahedra, edges with eighteen PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. The Pd–Pb bond length is 2.93 Å. There are two shorter (2.93 Å) and one longer (2.95 Å) Pd–Bi bond lengths. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with two equivalent PbPd12 cuboctahedra, corners with two equivalent BiPd12 cuboctahedra, corners with eight PdBi2Pd8Pb2 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent PbPd12 cuboctahedra, corners with two equivalent BiPd12 cuboctahedra, corners with eight PdBi2Pd8Pb2 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent BiPd12 cuboctahedra, corners with sixteen PdBi3Pd8Pb cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with four BiPd12 cuboctahedra, edges with twelve PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3Ti2(CoO6)2 by Materials Project

SrLa3Ti2(CoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.85 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CoO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.78 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CoO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.78 Å) La–O bond lengths. 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 CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.88–1.96 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.96 Å) and four longer (1.98 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, one Ti4+, and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, one Ti4+, and one Co+2.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one Co+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAl4Ni15 by Materials Project

TiNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTi2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2Al2Ni8 cuboctahedra. There are four shorter (2.51 Å) and eight longer (2.52 Å) Ti–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ti and eight equivalent Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiTi2Al2Ni8 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiTi2Al2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form NiTi2Al2Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTi4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.51 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.51 Å. In the seventh Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiTi4Ni8 cuboctahedra, a faceface with one TiNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Fe5Mo4WO30 by Materials Project

Sr10WMo4Fe5O30 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 twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.09 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–3.01 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.06 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 six SrO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.06 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is two shorter (1.93 Å) and four 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 FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mo–O bond distances ranging from 1.89–2.06 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 2.05–2.13 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one W2+, and one Fe+2.80+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W2+, and one Fe+2.80+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W2+, and one Fe+2.80+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo6+, and one Fe+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4ZnGa11 by Materials Project

Hf4ZnGa11 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent ZnHf4Ga8 cuboctahedra, corners with eight HfGa12 cuboctahedra, edges with four equivalent HfZn4Ga8 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, a faceface with one ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.08 Å. In the second Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.04 Å. In the third Hf site, Hf is bonded to four equivalent Zn and eight Ga atoms to form HfZn4Ga8 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, faces with four equivalent ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. All Hf–Zn bond lengths are 2.81 Å. There are four shorter (2.83 Å) and four longer (2.99 Å) Hf–Ga bond lengths. In the fourth Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.02 Å. Zn is bonded to four equivalent Hf and eight Ga atoms to form ZnHf4Ga8 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, corners with four equivalent ZnHf4Ga8 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, faces with four equivalent ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.95 Å) Zn–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Hf, two equivalent Zn, and six Ga atoms to form distorted GaHf4Zn2Ga6 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with two equivalent ZnHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.80 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.80–3.00 Å. In the third Ga site, Ga is bonded to four Hf, two equivalent Zn, and six Ga atoms to form GaHf4Zn2Ga6 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with two equivalent ZnHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.80 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four Hf and eight Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.80–2.96 Å. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. In the seventh Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaSr(SbO4)3 by Materials Project

NaBa3Sr(SbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Na–O bond distances ranging from 2.25–2.28 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.03 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.88–2.97 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–O bond distances ranging from 1.91–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–O bond distances ranging from 1.91–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–O bond distances ranging from 1.92–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OBa4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OBa4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, one Sr2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three Ba2+, one Sr2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu64O by Materials Project

Cu64O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.61 Å. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.58 Å. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.59 Å. In the sixth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. In the seventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are four shorter (2.56 Å) and six longer (2.57 Å) Cu–Cu bond lengths. In the eighth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.54 Å) and five longer (2.56 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-one CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.41–2.64 Å. In the tenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are a spread of Cu–Cu bond distances ranging from 2.38–2.61 Å. The Cu–O bond length is 1.86 Å. In the eleventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.59 Å. In the twelfth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å. In the thirteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the fourteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. In the fifteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.58 Å. In the sixteenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are one shorter (2.40 Å) and two longer (2.63 Å) Cu–Cu bond lengths. The Cu–O bond length is 1.87 Å. In the seventeenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.60 Å. In the eighteenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.61 Å. In the nineteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Cu–Cu bond lengths. In the twentieth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-two CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are one shorter (2.56 Å) and two longer (2.62 Å) Cu–Cu bond lengths. In the twenty-first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.62 Å) Cu–Cu bond lengths. In the twenty-second Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Cu–Cu bond lengths. In the twenty-third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. The Cu–Cu bond length is 2.45 Å. In the twenty-fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. The Cu–Cu bond length is 2.55 Å. O is bonded to four Cu atoms to form OCu4 tetrahedra that share corners with twelve CuCu12 cuboctahedra and edges with twelve CuCu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4(FeO3)5 by Materials Project

BaSr4(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.84 Å. 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 four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. 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, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.97 Å) and two longer (1.98 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 six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.97 Å) and four longer (1.99 Å) Fe–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with twenty-two OBa2Sr2Fe2 octahedra, edges with four OBaSr3Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form distorted OBaSr3Fe2 octahedra that share corners with twenty-two OBaSr3Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with eight OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.74 Å) and two longer (2.79 Å) O–Sr bond lengths. Both O–Fe bond lengths are 1.97 Å. In the third O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OBa2Sr2Fe2 octahedra, edges with four OBaSr3Fe2 octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on La24Ni16O55 by Materials Project

La24Ni16O55 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.56–2.85 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.81 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–2.86 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–2.82 Å. In the fifth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, faces with two LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.35–2.88 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.33–2.87 Å. In the eighth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the ninth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.53–2.87 Å. In the tenth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.81 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ni–O bond distances ranging from 1.95–2.14 Å. In the second Ni site, Ni is bonded to five O atoms to form corner-sharing NiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.92 Å) and one longer (2.07 Å) Ni–O bond length. In the third Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 1.95–2.16 Å. In the fourth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ni–O bond distances ranging from 1.95–2.16 Å. In the fifth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 1.95–2.14 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the third O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the fifth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 4–72°. In the sixth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventh O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eighth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the ninth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the tenth O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eleventh O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the twelfth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–72°. In the thirteenth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fifteenth O site, O is bonded to four La and two Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to five La and one Ni atom. In the seventeenth O site, O is bonded to four La and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗