Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “FACE”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3NaRu2O9 by Materials Project

Ba3Ru2NaO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.27 Å) and two longer (2.28 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.25 Å) and two longer (2.32 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (2.23 Å) and two longer (2.34 Å) Na–O bond lengths. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.07 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.89–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–O bond distances ranging from 2.91–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. There are three inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.89 Å) and three longer (2.07 Å) Ru–O bond length. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ru–O bond distances ranging from 1.90–2.08 Å. In the third Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ru–O bond distances ranging from 1.85–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6CdGa by Materials Project

Mg6CdGa is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Ga atoms to form distorted MgMg8Cd2Ga2 cuboctahedra that share corners with four equivalent CdMg10Ga2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent CdMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Cd2 cuboctahedra, edges with twelve MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are one shorter (3.14 Å) and one longer (3.15 Å) Mg–Cd bond lengths. Both Mg–Ga bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Ga2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent CdMg10Ga2 cuboctahedra, edges with sixteen MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with six equivalent GaMg10Cd2 cuboctahedra, and faces with twelve MgMg8Cd2Ga2 cuboctahedra. There are six shorter (3.12 Å) and one longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Ga atoms to form distorted MgMg8Cd2Ga2 cuboctahedra that share corners with four equivalent GaMg10Cd2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent GaMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Ga2 cuboctahedra, edges with twelve MgMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cd bond lengths are 3.10 Å. There are one shorter (3.10 Å) and one longer (3.19 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaMg10Cd2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent GaMg10Cd2 cuboctahedra, edges with sixteen MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, faces with six equivalent CdMg10Ga2 cuboctahedra, and faces with twelve MgMg8Cd2Ga2 cuboctahedra. The Mg–Mg bond length is 3.13 Å. Both Mg–Ga bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Ga atoms to form distorted MgMg8Cd2Ga2 cuboctahedra that share corners with four equivalent CdMg10Ga2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent CdMg10Ga2 cuboctahedra, edges with four equivalent GaMg10Cd2 cuboctahedra, edges with twelve MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are one shorter (3.14 Å) and one longer (3.15 Å) Mg–Cd bond lengths. Both Mg–Ga bond lengths are 3.08 Å. In the sixth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Ga atoms to form distorted MgMg8Cd2Ga2 cuboctahedra that share corners with four equivalent GaMg10Cd2 cuboctahedra, corners with fourteen MgMg8Cd2Ga2 cuboctahedra, edges with two equivalent GaMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Ga2 cuboctahedra, edges with twelve MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cd bond lengths are 3.10 Å. There are one shorter (3.10 Å) and one longer (3.19 Å) Mg–Ga bond lengths. Cd is bonded to ten Mg and two equivalent Ga atoms to form CdMg10Ga2 cuboctahedra that share corners with six equivalent CdMg10Ga2 cuboctahedra, corners with twelve MgMg8Cd2Ga2 cuboctahedra, edges with four equivalent GaMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra. Both Cd–Ga bond lengths are 3.19 Å. Ga is bonded to ten Mg and two equivalent Cd atoms to form GaMg10Cd2 cuboctahedra that share corners with six equivalent GaMg10Cd2 cuboctahedra, corners with twelve MgMg8Cd2Ga2 cuboctahedra, edges with four equivalent CdMg10Ga2 cuboctahedra, edges with fourteen MgMg8Cd2Ga2 cuboctahedra, faces with two equivalent CdMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Cd2 cuboctahedra, and faces with sixteen MgMg8Cd2Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2Mo3 by Materials Project

Mo3Co2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.61–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the second Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.62–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.01 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.84 Å. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.02 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the fifth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.61 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the sixth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.65–2.84 Å. In the seventh Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are one shorter (2.61 Å) and one longer (3.01 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.56–2.83 Å. In the eighth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and seven Co atoms. The Mo–Mo bond length is 2.61 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the ninth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. Both Mo–Mo bond lengths are 2.89 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the tenth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the eleventh Mo site, Mo is bonded in a 12-coordinate geometry to six Mo and five Co atoms. Both Mo–Mo bond lengths are 2.90 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.96 Å. In the twelfth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.94 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.63 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.62 Å) Co–Co bond lengths. In the third Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the sixth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the seventh Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. In the eighth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co9Mo by Materials Project

V2MoCo9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent MoCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six CoV3Co8Mo cuboctahedra, edges with twenty-one CoV3Co8Mo cuboctahedra, faces with three equivalent MoCo12 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with twelve CoV3Co8Mo cuboctahedra. There are a spread of V–Co bond distances ranging from 2.47–2.53 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV3Co8Mo cuboctahedra, edges with eighteen CoV3Co8Mo cuboctahedra, faces with four equivalent VCo12 cuboctahedra, faces with four equivalent MoCo12 cuboctahedra, and faces with twelve CoV3Co8Mo cuboctahedra. There are six shorter (2.51 Å) and six longer (2.52 Å) V–Co bond lengths. Mo is bonded to twelve Co atoms to form MoCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent MoCo12 cuboctahedra, corners with six equivalent CoV3Co8Mo cuboctahedra, edges with twenty-one CoV3Co8Mo cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV3Co8Mo cuboctahedra. There are a spread of Mo–Co bond distances ranging from 2.50–2.56 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to three V, one Mo, and eight Co atoms to form distorted CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with three equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. The Co–V bond length is 2.51 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.60 Å. In the second Co site, Co is bonded to three V, one Mo, and eight Co atoms to form distorted CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with three equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.60 Å. In the third Co site, Co is bonded to three V, one Mo, and eight Co atoms to form distorted CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with three equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are two shorter (2.46 Å) and two longer (2.50 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two V, two equivalent Mo, and eight Co atoms to form distorted CoV2Co8Mo2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.58 Å. In the fifth Co site, Co is bonded to three V, one Mo, and eight Co atoms to form CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent MoCo12 cuboctahedra, corners with fourteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8Mo cuboctahedra. There are three shorter (2.49 Å) and two longer (2.54 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to two V, two equivalent Mo, and eight Co atoms to form distorted CoV2Co8Mo2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8Mo cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with fifteen CoV3Co8Mo cuboctahedra. There are one shorter (2.47 Å) and one longer (2.51 Å) Co–V bond lengths. Both Co–Mo bond lengths are 2.52 Å. There are a spread of Co–Co bond distances ranging from 2.45–2.58 Å. In the seventh Co site, Co is bonded to three V, one Mo, and eight Co atoms to form CoV3Co8Mo cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent MoCo12 cuboctahedra, corners with fourteen CoV3Co8Mo cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8Mo cuboctahedra, a faceface with one MoCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8Mo cuboctahedra. The Co–V bond length is 2.53 Å. There are a spread of Co–Co bond distances ranging from 2.46–2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaTi3O9 by Materials Project

Sr2CaTi3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.52–3.00 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.08 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.06 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Ca2+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Y3(CoO6)4 by Materials Project

Ca9Y3(CoO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.59 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.58 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.58 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.55 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.58 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the third Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the second O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the fourth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the fifth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the sixth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the seventh O site, O is bonded to four Ca and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa4Co square pyramids. In the eighth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the ninth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the tenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eleventh O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the twelfth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the thirteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the fourteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the fifteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the sixteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the seventeenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eighteenth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the nineteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa2Y2Co square pyramids. In the twentieth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa3YCo square pyramids. In the twenty-first O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the twenty-second O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the twenty-third O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa3YCo square pyramids. In the twenty-fourth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2Y3(SbO6)3 by Materials Project

Ba4Sr2Y3(SbO6)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.11 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.20 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.25 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SbO6 octahedra and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Y–O bond distances ranging from 2.23–2.25 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 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 5–7°. There are a spread of Y–O bond distances ranging from 2.22–2.26 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Y–O bond distances ranging from 2.22–2.24 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 six YO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are one shorter (2.00 Å) and five longer (2.01 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are five shorter (2.01 Å) and one longer (2.02 Å) Sb–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Mg2Fe3(MoO6)5 by Materials Project

Sr10Mg2Fe3(MoO6)5 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, faces with two equivalent MgO6 octahedra, faces with two FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.12 Å. In the second 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 MgO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the third 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 MgO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the 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, faces with two equivalent MgO6 octahedra, faces with two FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.12 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 MgO6 octahedra, faces with two equivalent FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.13 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. There are three inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.95–2.06 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There is three shorter (1.93 Å) and three longer (1.97 Å) Mo–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 2–19°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe3+ site, Fe3+ 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 1–18°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Mg2+, and one Mo+5.40+ atom to form distorted OSr4MgMo octahedra that share corners with three equivalent OSr4FeMo octahedra and edges with two OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share a cornercorner with one OSr4FeMo octahedra and edges with three OSr4MgMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share corners with four OSr4MgMo octahedra and edges with two equivalent 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 Mo+5.40+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Fe3Co2(MoO6)5 by Materials Project

Sr10Fe3Co2(MoO6)5 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 CoO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the second 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 FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the third 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 FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 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, faces with two FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 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, a faceface with one CoO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. There are three inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three FeO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 0–17°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ 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 0–16°. There are four shorter (2.02 Å) and two longer (2.05 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share a cornercorner with one OSr4FeMo octahedra and edges with three OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the third O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fifth O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Co2+ atom to form distorted OSr4CoMo octahedra that share corners with three equivalent OSr4FeMo octahedra and edges with two OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La2FeCo4O15 by Materials Project

Sr3La2FeCo4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m 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 three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are six shorter (2.74 Å) and six longer (2.78 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are three shorter (2.72 Å) and nine longer (2.74 Å) Sr–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.74 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.77 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.96 Å) and three longer (1.99 Å) Fe–O bond length. There are four inequivalent Co+3.75+ sites. In the first Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with two LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is three shorter (1.90 Å) and three longer (1.94 Å) Co–O bond length. In the second Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.91 Å) and three longer (1.97 Å) Co–O bond length. In the third Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the fourth Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.90 Å) and three longer (1.93 Å) Co–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, and two Co+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Co+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, and two Co+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Fe3+, and one Co+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Fe3+, and one Co+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with seven TiMg8Ti4 cuboctahedra, edges with eleven MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.24 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.39 Å. In the second Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with six TiMg8Ti4 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with eight MgMg8Ti4 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.25 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.37 Å. In the third Mg site, Mg is bonded to ten Mg and two Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with nine MgMg8Ti4 cuboctahedra, edges with nine TiMg8Ti4 cuboctahedra, faces with four TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to nine Mg and three Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.14 Å. There are two shorter (3.12 Å) and one longer (3.38 Å) Mg–Ti bond lengths. In the fifth Mg site, Mg is bonded to nine Mg and three Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with three TiMg8Ti4 cuboctahedra, corners with fifteen MgMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.09 Å. All Mg–Ti bond lengths are 3.06 Å. In the sixth Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.08–3.37 Å. In the seventh Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with four TiMg8Ti4 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ti bond distances ranging from 3.10–3.21 Å. In the eighth Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.09–3.19 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six TiMg8Ti4 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with seven TiMg8Ti4 cuboctahedra, edges with eleven MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.61–2.88 Å. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with four TiMg8Ti4 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are one shorter (2.70 Å) and two longer (2.86 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 2.89 Å. In the fourth Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with three TiMg8Ti4 cuboctahedra, corners with fifteen MgMg8Ti4 cuboctahedra, edges with two TiMg8Ti4 cuboctahedra, edges with sixteen MgMg8Ti4 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(GaNi4)3 by Materials Project

Nb(Ni4Ga)3 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiNb2Ga2Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with twelve NiNb4Ni8 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.57 Å) Nb–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiNb2Ga2Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ga bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.55 Å. In the fourth Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiNb2Ga2Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Ga bond lengths are 2.55 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNb2Ga2Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. There are two shorter (2.49 Å) and two longer (2.54 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. Both Ni–Ga bond lengths are 2.55 Å. In the seventh Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are two shorter (2.52 Å) and four longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight GaNi12 cuboctahedra, edges with twenty-four NiNb4Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with five GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. In the second Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with twelve GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3FeCo4O15 by Materials Project

Sr2La3FeCo4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 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 six SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.77 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are three shorter (2.64 Å) and nine longer (2.75 Å) La–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.92 Å) and three longer (1.98 Å) Co–O bond length. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is three shorter (1.93 Å) and three longer (1.96 Å) Co–O bond length. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.90 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Fe3+, and one Co+3.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Fe3+, and one Co+3.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3NbAl12 by Materials Project

Zr3NbAl12 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight ZrAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.02 Å. In the second Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with nine AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.00 Å. In the third Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent NbAl12 cuboctahedra, corners with four equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr2Nb2Al8 cuboctahedra, a faceface with one NbAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.03 Å. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent NbAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlZr2Nb2Al8 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.81–2.96 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr2Nb2Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.95 Å. In the second Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form distorted AlZr2Nb2Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with fourteen AlZr2Nb2Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.96 Å. In the third Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight Al atoms. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight AlZr4Al8 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. All Al–Al bond lengths are 2.93 Å. In the fifth Al site, Al is bonded to four equivalent Nb and eight Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight AlNb4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr2Nb2Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the sixth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.94 Å. In the seventh Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the eighth Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr2Nb2Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnSb by Materials Project

Ni6SnSb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fifth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.65 Å. Both Ni–Sb bond lengths are 2.68 Å. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SbNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.69 Å. Both Ni–Sb bond lengths are 2.65 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with two equivalent SnNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Sb is bonded to twelve Ni atoms to form SbNi12 cuboctahedra that share corners with two equivalent SbNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti13Sb3 by Materials Project

Ti13Sb3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with eighteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–2.93 Å. Both Ti–Sb bond lengths are 2.93 Å. In the second Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four equivalent SbTi12 cuboctahedra, edges with fourteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.04 Å. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–3.03 Å. There are two shorter (2.92 Å) and one longer (3.00 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–2.94 Å. There are two shorter (2.95 Å) and one longer (3.02 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are four shorter (2.90 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–Sb bond lengths are 2.91 Å. In the sixth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with two equivalent SbTi12 cuboctahedra, edges with sixteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Ti bond lengths. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the seventh Ti site, Ti is bonded to ten Ti and two Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with two SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are one shorter (2.91 Å) and three longer (2.92 Å) Ti–Ti bond lengths. There are one shorter (2.93 Å) and one longer (2.96 Å) Ti–Sb bond lengths. In the eighth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are one shorter (2.84 Å) and one longer (2.99 Å) Ti–Ti bond lengths. There are two shorter (2.92 Å) and two longer (2.94 Å) Ti–Sb bond lengths. In the ninth Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi10Sb2 cuboctahedra. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with eight SbTi12 cuboctahedra, and faces with twelve TiTi8Sb4 cuboctahedra. In the second Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. In the third Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg6 by Materials Project

CaMg6Ce is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form CaCe2Mg10 cuboctahedra that share corners with six equivalent CaCe2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.20–3.40 Å. Both Ca–Ce bond lengths are 3.41 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.41 Å. Both Mg–Ce bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.30 Å. Both Mg–Ce bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form MgCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with six equivalent CeCa2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.32 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.40 Å. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–Mg bond lengths. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, faces with six equivalent CaCe2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. Both Mg–Ce bond lengths are 3.40 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form CeCa2Mg10 cuboctahedra that share corners with six equivalent CeCa2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Al11Si by Materials Project

Zr4Al11Si is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al6Si2 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.83–3.01 Å. In the second Zr site, Zr is bonded to ten Al and two equivalent Si atoms to form ZrAl10Si2 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five equivalent ZrAl10Si2 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.07 Å. Both Zr–Si bond lengths are 2.81 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr, six Al, and two equivalent Si atoms to form distorted AlZr4Al6Si2 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlZr4Al6Si2 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.91–2.95 Å. Both Al–Si bond lengths are 2.96 Å. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl10Si2 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al6Si2 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.93–2.95 Å. In the third Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with twelve AlZr4Al6Si2 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al6Si2 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the fourth Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight AlZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, a faceface with one SiZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. In the fifth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the sixth Al site, Al is bonded to four equivalent Zr, four equivalent Al, and four equivalent Si atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra. All Al–Si bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. Si is bonded to four equivalent Zr and eight Al atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra.

36 MATERIALS SCIENCE↗