Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “faces”

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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3LaTaAl3O12 by Materials Project

Sr3LaTaAl3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.84 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.80 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.96 Å) and four longer (1.99 Å) Ta–O bond length. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TaO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is four shorter (1.90 Å) and two longer (1.95 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is four shorter (1.91 Å) and two longer (1.95 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the second O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with two equivalent OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr2La2Al2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the fourth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with two equivalent OSr2La2Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr2La2Al2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth O site, O is bonded in a distorted linear geometry to three Sr, one La, one Ta, and one Al atom. In the sixth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Zn by Materials Project

Mg5Zn is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. Both Mg–Zn bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are three shorter (3.04 Å) and three longer (3.24 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.04 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Zn bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.21 Å. Both Mg–Zn bond lengths are 3.21 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg9Zn3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.24 Å. All Mg–Zn bond lengths are 3.04 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are two shorter (3.01 Å) and one longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.21 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. Both Mg–Zn bond lengths are 3.21 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. Both Mg–Zn bond lengths are 3.21 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. Both Mg–Zn bond lengths are 3.21 Å. In the tenth Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are three shorter (3.04 Å) and one longer (3.24 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.04 Å. Zn is bonded to twelve Mg atoms to form ZnMg12 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with six equivalent ZnMg12 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, and faces with twenty MgMg10Zn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ge by Materials Project

Mg5Ge crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are three shorter (3.13 Å) and two longer (3.14 Å) Mg–Mg bond lengths. All Mg–Ge bond lengths are 3.13 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. All Mg–Ge bond lengths are 3.13 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are two shorter (3.10 Å) and one longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Ge bond lengths are 3.11 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. Both Mg–Ge bond lengths are 3.11 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the tenth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.14 Å. All Mg–Ge bond lengths are 3.13 Å. Ge is bonded to twelve Mg atoms to form GeMg12 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with six equivalent GeMg12 cuboctahedra, edges with twelve MgMg10Ge2 cuboctahedra, and faces with twenty MgMg10Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Mg5Mo(W2O15)2 by Materials Project

Sr10Mg5Mo(W2O15)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 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 four MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 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 four MgO6 octahedra, and faces with four WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 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, a faceface with one MoO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.10 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 WO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four equivalent MgO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are three shorter (2.08 Å) and three longer (2.09 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. All Mg–O bond lengths are 2.08 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. All Mg–O bond lengths are 2.08 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There is five shorter (1.95 Å) and one longer (1.96 Å) W–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. All Mo–O bond lengths are 1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6La2Ta3Al5O24 by Materials Project

Sr6La2Ta3Al5O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R32 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 six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 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 three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent TaO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.86 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four equivalent AlO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.77 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.60–2.82 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six AlO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Al–O bond lengths are 1.94 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent AlO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Al–O bond lengths are 1.93 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six TaO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three equivalent La3+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5ZrTe8 by Materials Project

Hf5ZrTe8 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the second Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the third Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the fifth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–3.00 Å. In the sixth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the eighth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the ninth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.99 Å. In the tenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.98 Å. In the eleventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the twelfth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the thirteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.86–3.00 Å. In the fifteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the sixteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventeenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the eighteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the nineteenth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the twentieth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the second Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.00 Å. In the third Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the fourth Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.02 Å. There are thirty-two inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to three Hf and one Zr atom. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two Hf and two Zr atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the fifth Te site, Te is bonded to four Hf atoms to form distorted TeHf4 trigonal pyramids that share corners with two TeHf4Zr2 pentagonal pyramids, edges with three TeHf5Zr pentagonal pyramids, and an edgeedge with one TeHf4 trigonal pyramid. In the sixth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the seventh Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the eighth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the ninth Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid, an edgeedge with one TeHf4 trigonal pyramid, and faces with two TeHf4Zr2 pentagonal pyramids. In the tenth Te site, Te is bonded to four Hf and two Zr atoms to form distorted face-sharing TeHf4Zr2 pentagonal pyramids. In the eleventh Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid and faces with two TeHf4Zr2 pentagonal pyramids. In the twelfth Te site, Te is bonded to six Hf atoms to form distorted TeHf6 pentagonal pyramids that share edges with two TeHf4 trigonal pyramids and faces with two TeHf5Zr pentagonal pyramids. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTiAlPbO6 by Materials Project

LaTiAlPbO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. 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 five PbO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent PbO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.75 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one PbO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.61–2.75 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent PbO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.92 Å) and two longer (1.95 Å) Al–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven PbO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four PbO12 cuboctahedra, faces with two equivalent AlO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.75–2.88 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.74–2.95 Å. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.74–2.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+, two equivalent Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three La3+, two equivalent Al3+, and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+, one Ti4+, one Al3+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5La5Cu(NiO5)4 by Materials Project

Sr5La5Cu(NiO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.83 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.79 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.85 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.73 Å. There are four inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the fourth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.90–2.01 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Cu–O bond distances ranging from 1.93–2.25 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2CuNi octahedra, and faces with eight OSr4LaNi octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the third O2- site, O2- is bonded to two Sr2+, three La3+, and one Ni+3.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the fourth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the fifth O2- site, O2- is bonded to three Sr2+, two La3+, and one Cu1+ atom to form distorted OSr3La2Cu octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the sixth O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSr2La2CuNi octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSrLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the seventh O2- site, O2- is bonded to one Sr2+, four La3+, and one Ni+3.50+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the eighth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2CuNi octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 5–56°. In the ninth O2- site, O2- is bonded to three Sr2+, two La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the tenth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. In the eleventh O2- site, O2- is bonded to two Sr2+, three La3+, and one Ni+3.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa4Cu octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the twelfth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the thirteenth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ni+3.50+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSr4LaNi octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the fourteenth O2- site, O2- is bonded to two Sr2+, two La3+, and two Ni+3.50+ atoms to form distorted OSr2La2Ni2 octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr4LaNi octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the fifteenth O2- site, O2- is bonded to two Sr2+, three La3+, and one Ni+3.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the sixteenth O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSr2La2CuNi octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the seventeenth O2- site, O2- is bonded to three Sr2+, two La3+, and one Ni+3.50+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the eighteenth O2- site, O2- is bonded to two Sr2+, two La3+, one Ni+3.50+, and one Cu1+ atom to form distorted OSr2La2CuNi octahedra that share corners with fourteen OSrLa4Cu octahedra, edges with two OSr2La2Ni2 octahedra, and faces with eight OSrLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 3–56°. In the nineteenth O2- site, O2- is bonded to one Sr2+, four La3+, and one Cu1+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSr4LaNi octahedra, and faces with four OSr2La2CuNi octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the twentieth O2- site, O2- is bonded to four Sr2+, one La3+, and one Ni+3.50+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr2La2CuNi octahedra, edges with eight OSrLa4Cu octahedra, and faces with four OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaTiCuO6 by Materials Project

BaLaTiCuO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.90 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.89 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 five BaO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CuO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.81 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.98–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9NdFe5(MoO6)5 by Materials Project

Sr9NdFe5(MoO6)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.16 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.10 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.14 Å. In the fifth 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 2.55–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.20 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 2.60–3.17 Å. In the ninth 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 2.57–3.25 Å. Nd3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.87 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mo–O bond distances ranging from 1.99–2.10 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Mo–O bond distances ranging from 1.93–2.06 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. There are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe+2.60+ atoms to form distorted OSr4Fe2 octahedra that share corners with three OSr4FeMo octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mo+5.20+ atoms to form distorted OSr4Mo2 octahedra that share corners with three OSr4Mo2 octahedra and edges with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom to form distorted corner-sharing OSr4FeMo octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4La8Mn11SnO36 by Materials Project

Ba4La8Mn11SnO36 is Orthorhombic 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 distorted BaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with six BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one SnO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.12 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with nine BaO12 cuboctahedra, a faceface with one SnO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with nine BaO12 cuboctahedra, faces with two equivalent SnO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.05 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.03 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.84 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.87 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.91 Å. In the sixth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with nine BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.92 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.83 Å. In the eighth La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.88 Å. There are eleven inequivalent Mn+3.27+ sites. In the first Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.04 Å. In the second Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the third Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the fourth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Mn–O bond distances ranging from 2.00–2.03 Å. In the fifth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, faces with two BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the sixth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Mn–O bond distances ranging from 2.00–2.06 Å. In the seventh Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the eighth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the ninth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the tenth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the eleventh Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are three shorter (2.06 Å) and three longer (2.07 Å) Sn–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.27+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Mn+3.27+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Mn+3.27+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.27+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.27+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.27+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and two Mn+3.27+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.27+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Mn+3.27+, and one Sn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.27+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.27+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, and two Mn+3.27+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, and two Mn+3.27+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, and two Mn+3.27+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.27+, and one Sn4+ atom. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn+3.27+, and one Sn4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, and two Mn+3.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2Co7AgO24 by Materials Project

Sm2La6Co7AgO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.64–2.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.82 Å. There are five inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.90–1.93 Å. In the fifth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ag–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.29+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Co+3.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Co+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Co+3.29+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Co+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.29+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6TiMn7O24 by Materials Project

Sr2Ca6TiMn7O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.75 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.73 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.91–1.96 Å. There are five inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.91 Å) and two longer (1.92 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.89–1.93 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.91 Å) and two longer (1.93 Å) Mn–O bond length. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.89–1.93 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6Mn7FeO24 by Materials Project

Sr2Ca6Mn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are two shorter (2.74 Å) and ten longer (2.75 Å) Sr–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.72 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.71 Å) Ca–O bond lengths. There are five inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.87–1.94 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.90 Å) and four longer (1.92 Å) Mn–O bond length. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the fifth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Mn+4.14+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Mn+4.14+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3Zr2Ti2O12 by Materials Project

BaSr3Zr2Ti2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.00 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with two ZrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.85–2.89 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.95 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 three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six ZrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–2.95 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (2.02 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Zr4+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4VNi15 by Materials Project

VNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2V2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with twelve NiAl2V2Ni8 cuboctahedra. There are eight shorter (2.49 Å) and four longer (2.50 Å) V–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve NiV4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2V2Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiAl2V2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiV4Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2V2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.55 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to two equivalent V, eight Ni, and two equivalent Al atoms to form distorted NiAl2V2Ni8 cuboctahedra that share corners with twelve NiAl2V2Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiV4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.59 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2V2Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiAl2V2Ni8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrY2(SbO6)2 by Materials Project

Ba3SrY2(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three 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 2.88–3.14 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 three equivalent BaO12 cuboctahedra, faces with three 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 2.87–3.13 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six 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 2.89–3.20 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six 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 2.82–3.19 Å. There are two 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, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Y–O bond distances ranging from 2.24–2.26 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 three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Y–O bond distances ranging from 2.23–2.25 Å. There are two 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 three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are three shorter (2.01 Å) and three longer (2.02 Å) Sb–O bond lengths. There are twelve 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 four Ba2+, one Y3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm31(CuSe16)3 by Materials Project

Sm31(CuSe16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.31 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.45 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.29 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the eighth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.43 Å. In the ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.41 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.34 Å. In the eleventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.40 Å. In the twelfth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the thirteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the fourteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.42 Å. In the fifteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.30 Å. In the sixteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.21 Å. In the seventeenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.30 Å. In the eighteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the nineteenth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.92–3.23 Å. In the twentieth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. In the twenty-first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the twenty-second Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the twenty-third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.35 Å. In the twenty-fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.29 Å. In the twenty-fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.37 Å. In the twenty-sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.36 Å. In the twenty-seventh Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.28 Å. In the twenty-eighth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the twenty-ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.20 Å. In the thirtieth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.42 Å. In the thirty-first Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.63–2.93 Å. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.62–2.94 Å. In the third Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.67–2.85 Å. There are forty-eight inequivalent Se sites. In the first Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with four SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 46–48°. In the second Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the third Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with six SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the fourth Se site, Se is bonded in a 5-coordinate geometry to five Sm atoms. In the fifth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with four SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with two SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 42–86°. In the sixth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with seven SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and a faceface with one SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the seventh Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with eight SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with five SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm6 octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the eighth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the ninth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 16–48°. In the tenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with five SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 21–87°. In the eleventh Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–89°. In the twelfth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with four SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the thirteenth Se site, Se is bonded to five Sm atoms to form SeSm5 square pyramids that share corners with eight SeSm6 octahedra, corners with five SeSm5 square pyramids, edges with two SeSm6 octahedra, edges with six SeSm5 square pyramids, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. In the fourteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with eight SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the fifteenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with six SeSm5Cu octahedra, corners with two SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–51°. In the sixteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the seventeenth Se site, Se is bonded to six Sm atoms to form distorted SeSm6 octahedra that share corners with eight SeSm6 octahedra, corners with seven SeSm5 square pyramids, edges with three SeSm6 octahedra, edges with three SeSm5 square pyramids, faces with two SeSm6 octahedra, and faces with three

36 MATERIALS SCIENCE↗