Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “FACE”

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

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

At least 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSr3Ca2(MoO6)2 by Materials Project

BaSr3Ca2(MoO6)2 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 CaO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–2.99 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 six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four MoO6 octahedra. There are six shorter (2.95 Å) and six longer (2.97 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four MoO6 octahedra. There are nine shorter (2.97 Å) and three longer (2.98 Å) Sr–O bond lengths. 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 four CaO6 octahedra, and faces with four MoO6 octahedra. There are three shorter (2.96 Å) and nine longer (2.97 Å) Sr–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO6 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 (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ca–O bond lengths are 2.25 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mo–O bond lengths are 1.94 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CaO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mo–O bond lengths are 1.94 Å. 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 Ca2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ca2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ca2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAl2Ni9 by Materials Project

TaNi9Al2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.57 Å) Ta–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. All Ni–Al bond lengths are 2.48 Å. In the fifth Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.54 Å. In the sixth Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.54 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa4Ni8 cuboctahedra, a faceface with one TaNi12 cuboctahedra, faces with five equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrYb2(ReO6)2 by Materials Project

Ba3SrYb2(ReO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m 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 six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.97 Å) and six longer (2.99 Å) Ba–O bond lengths. 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 YbO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–2.98 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are nine shorter (2.97 Å) and three longer (2.98 Å) Ba–O bond lengths. 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 BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.96 Å) and six longer (2.97 Å) Sr–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.25 Å) and three longer (2.26 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.26 Å) and three longer (2.27 Å) Yb–O bond lengths. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six YbO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Re–O bond lengths are 1.94 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six YbO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Yb3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Yb3+, and one Re5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Yb3+, and one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrZn2(WO6)2 by Materials Project

Ba3SrZn2(WO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m 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 six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four ZnO6 octahedra. There are six shorter (2.91 Å) and six longer (2.93 Å) Ba–O bond lengths. 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 WO6 octahedra, and faces with four ZnO6 octahedra. There are three shorter (2.90 Å) and nine longer (2.91 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four WO6 octahedra, and faces with four ZnO6 octahedra. There are three shorter (2.90 Å) and nine longer (2.91 Å) Ba–O bond lengths. 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 BaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four ZnO6 octahedra. There are six shorter (2.89 Å) and six longer (2.91 Å) Sr–O bond lengths. 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 ZnO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All W–O bond lengths are 1.96 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All W–O bond lengths are 1.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Zn–O bond lengths are 2.14 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Zn–O bond lengths are 2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one W6+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one W6+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaNdMn5O15 by Materials Project

Sr3CaNdMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.03 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.91 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.72 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.64 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the sixth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the seventh Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted octahedral geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Nd3+, and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, and two Mn+3.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Mn+3.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Mn+3.80+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Nd3+, and two Mn+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Fe10O29 by Materials Project

Sr10Fe10O29 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.71–3.03 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.80 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.70 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.99 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the fifth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the twelfth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the thirteenth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourteenth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4LaFe2(CoO5)3 by Materials Project

Sr4LaFe2(CoO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 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 three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.77 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.79–2.11 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.81–2.06 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Co atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fifth O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with two OSr3LaFeCo octahedra, and faces with four OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to three Sr, one La, and two Co atoms. In the seventh O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr2La2Co2 octahedra, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with ten OSr4Fe2 octahedra, edges with four equivalent OSr3LaFeCo octahedra, and faces with two equivalent OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr3LaFeCo octahedra, and faces with three OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTa3O9 by Materials Project

NdTa3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.57–2.73 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.72 Å. In the third Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.74 Å. In the fourth Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.71 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.94 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.93 Å. There are sixteen inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ta–O bond length. In the fifteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ta–O bond length. In the sixteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. There are forty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two Nd3+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to two Nd3+ and two Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4CrNi15 by Materials Project

CrNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr is bonded to twelve Ni atoms to form CrNi12 cuboctahedra that share corners with four equivalent CrNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Cr2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent CrNi12 cuboctahedra, and faces with twelve NiAl2Cr2Ni8 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.50 Å) Cr–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Cr and eight equivalent Ni atoms to form NiCr4Ni8 cuboctahedra that share corners with twelve NiCr4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Cr2Ni8 cuboctahedra, faces with four equivalent CrNi12 cuboctahedra, and faces with fourteen NiAl2Cr2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 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 NiCr4Ni8 cuboctahedra, edges with four equivalent CrNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Cr2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiCr4Ni8 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 third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to two equivalent Cr, eight Ni, and two equivalent Al atoms to form NiAl2Cr2Ni8 cuboctahedra that share corners with twelve NiAl2Cr2Ni8 cuboctahedra, edges with four equivalent CrNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiCr4Ni8 cuboctahedra, faces with two equivalent CrNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiCr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.55 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 NiAl2Cr2Ni8 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 2.51 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 CrNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiAl2Cr2Ni8 cuboctahedra, a faceface with one CrNi12 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 SrLaVFeO6 by Materials Project

SrLaVFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four FeO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Sr–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four VO6 octahedra, and faces with four FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent FeO6 octahedra. All La–O bond lengths are 2.77 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.98 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five equivalent FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent VO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.98 Å) and five longer (2.00 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent VO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (2.00 Å) Fe–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two La3+, one V5+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one V5+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one V5+, and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4(NbAl3)3 by Materials Project

Ti4(NbAl3)3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, and faces with ten AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with six NbTi4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.86 Å. In the third Ti site, Ti is bonded to two equivalent Nb and ten Al atoms to form TiNb2Al10 cuboctahedra that share corners with four equivalent TiNb2Al10 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb2Al10 cuboctahedra, faces with four NbTi4Al8 cuboctahedra, and faces with ten AlTi4Al8 cuboctahedra. Both Ti–Nb bond lengths are 2.84 Å. There are two shorter (2.84 Å) and eight longer (2.86 Å) Ti–Al bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with twelve AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. In the second Nb site, Nb is bonded to four Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb2Al10 cuboctahedra, edges with four equivalent NbTi4Al8 cuboctahedra, edges with twenty AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the second Al site, Al is bonded to four Ti, three Nb, and five Al atoms to form AlTi4Nb3Al5 cuboctahedra that share corners with twelve equivalent AlTi4Nb3Al5 cuboctahedra, edges with six NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with ten AlTi4Al8 cuboctahedra, faces with three NbTi4Al8 cuboctahedra, faces with four TiNb4Al8 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.85 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co9W by Materials Project

V2WCo9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent WCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six equivalent CoV3Co8W cuboctahedra, edges with twenty-one CoV2Co8W2 cuboctahedra, faces with three equivalent WCo12 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are a spread of V–Co bond distances ranging from 2.46–2.53 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV2Co8W2 cuboctahedra, edges with eighteen CoV2Co8W2 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, faces with four equivalent WCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are six shorter (2.50 Å) and six longer (2.51 Å) V–Co bond lengths. W is bonded to twelve Co atoms to form WCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent WCo12 cuboctahedra, corners with six equivalent CoV3Co8W cuboctahedra, edges with twenty-one CoV2Co8W2 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are a spread of W–Co bond distances ranging from 2.50–2.55 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with three equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the second Co site, Co is bonded to two V, two equivalent W, and eight Co atoms to form distorted CoV2Co8W2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent WCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.57 Å. In the third Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent WCo12 cuboctahedra, corners with fourteen CoV3Co8W cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8W cuboctahedra. There are three shorter (2.48 Å) and two longer (2.53 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with three equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. Both Co–V bond lengths are 2.51 Å. The Co–W bond length is 2.50 Å. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the fifth Co site, Co is bonded to two V, two equivalent W, and eight Co atoms to form distorted CoV2Co8W2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent WCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are one shorter (2.46 Å) and one longer (2.50 Å) Co–V bond lengths. Both Co–W bond lengths are 2.51 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4HfAl15 by Materials Project

Ho4HfAl15 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, corners with eight HoAl12 cuboctahedra, edges with twenty-four AlHo2Hf2Al8 cuboctahedra, a faceface with one HfAl12 cuboctahedra, faces with five HoAl12 cuboctahedra, and faces with twelve AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.98–3.01 Å. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with twelve HoAl12 cuboctahedra, edges with twenty-four AlHo4Al8 cuboctahedra, faces with six HoAl12 cuboctahedra, and faces with twelve AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.98–3.00 Å. Hf is bonded to twelve Al atoms to form HfAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, corners with eight equivalent HoAl12 cuboctahedra, edges with twenty-four AlHo2Hf2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with twelve AlHo2Hf2Al8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.98 Å) Hf–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Hf and eight equivalent Al atoms to form AlHf4Al8 cuboctahedra that share corners with twelve AlHf4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen equivalent AlHo2Hf2Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with fourteen AlHo2Hf2Al8 cuboctahedra. All Al–Al bond lengths are 2.91 Å. In the second Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHf4Al8 cuboctahedra, edges with four equivalent HoAl12 cuboctahedra, edges with four equivalent HfAl12 cuboctahedra, edges with sixteen AlHo2Hf2Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHf4Al8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.02 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo4Al8 cuboctahedra, edges with eight HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to two equivalent Ho, two equivalent Hf, and eight Al atoms to form distorted AlHo2Hf2Al8 cuboctahedra that share corners with twelve AlHo2Hf2Al8 cuboctahedra, edges with four equivalent HoAl12 cuboctahedra, edges with four equivalent HfAl12 cuboctahedra, edges with sixteen AlHf4Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with two equivalent HfAl12 cuboctahedra, and faces with fourteen AlHf4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å. In the fifth Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo2Hf2Al8 cuboctahedra, edges with eight HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å. In the sixth Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeNd3Nb2(CuO5)4 by Materials Project

Sr4Nd3CeNb2(CuO5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.79–3.07 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, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.09 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–3.09 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.60 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.61 Å) Nd–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.62 Å) Ce–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.98 Å) and one longer (1.99 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.98 Å) and one longer (1.99 Å) Nb–O bond length. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.16 Å) Cu–O bond lengths. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.15 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Cu+2.25+ atom. In the fifth O2- site, O2- is bonded to two Sr2+, one Nd3+, one Ce4+, and two Cu+2.25+ atoms to form distorted OSr2CeNdCu2 octahedra that share corners with two equivalent OSr2CeNdCu2 octahedra, corners with six equivalent OCeNd3 tetrahedra, edges with two equivalent OSr2CeNdCu2 octahedra, an edgeedge with one OCeNd3 tetrahedra, and faces with four equivalent OSr2CeNdCu2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the sixth O2- site, O2- is bonded to two Sr2+, two equivalent Nd3+, and two Cu+2.25+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent OSr2Nd2Cu2 octahedra, corners with six equivalent OCeNd3 tetrahedra, edges with two equivalent OSr2Nd2Cu2 octahedra, an edgeedge with one OCeNd3 tetrahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the seventh O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with twelve OSr2CeNdCu2 octahedra, corners with four equivalent OCeNd3 tetrahedra, edges with two OSr2CeNdCu2 octahedra, and edges with four equivalent OCeNd3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–70°. In the eighth O2- site, O2- is bonded in a linear geometry to four Sr2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ti4MoO15 by Materials Project

Ba5Ti4MoO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.92 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MoO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MoO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–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 two equivalent MoO6 octahedra, corners with four TiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ti–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.09 Å) Mo–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mo4+ atoms. Both O–Ba bond lengths are 2.92 Å. Both O–Mo bond lengths are 2.02 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. Both O–Ba bond lengths are 2.88 Å. Both O–Ti bond lengths are 2.02 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa4Ti3RuO15 by Materials Project

CaLa4Ti3RuO15 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.76–2.79 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven LaO12 cuboctahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of La–O bond distances ranging from 2.50–2.93 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven LaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of La–O bond distances ranging from 2.50–2.94 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with nine LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.93 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with nine LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.90 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.88 Å) and three longer (2.06 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 LaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.88 Å) and three longer (2.04 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent CaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Ti–O bond lengths are 1.95 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent CaO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ru–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three La3+, one Ti4+, and one Ru4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two La3+, one Ti4+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CuSi by Materials Project

Mg6CuSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, faces with six equivalent SiMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.04 Å. Both Mg–Cu bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.13 Å. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are one shorter (3.00 Å) and one longer (3.06 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, faces with six equivalent CuMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. Both Mg–Si bond lengths are 3.01 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. Cu is bonded to ten Mg atoms to form distorted CuMg10 cuboctahedra that share corners with six equivalent CuMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with four equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra. Si is bonded to ten Mg atoms to form distorted SiMg10 cuboctahedra that share corners with six equivalent SiMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with four equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgMg3Ga9 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ga bond distances ranging from 2.99–3.02 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgMg3Ga9 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ga bond distances ranging from 2.99–3.02 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgMg3Ga9 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Ga bond distances ranging from 2.99–3.02 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å. In the second Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å. In the third Ga site, Ga is bonded to six equivalent Mg and six Ga atoms to form distorted GaMg6Ga6 cuboctahedra that share corners with six equivalent GaMg6Ga6 cuboctahedra, corners with twelve MgMg3Ga9 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 3.00 Å. In the fourth Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are four shorter (3.02 Å) and two longer (3.04 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are two shorter (3.02 Å) and one longer (3.04 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Ga–Mg bond lengths. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å. In the seventh Ga site, Ga is bonded to four Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen GaMg4Ga8 cuboctahedra, edges with eight MgMg3Ga9 cuboctahedra, edges with ten GaMg6Ga6 cuboctahedra, faces with eight MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Ga–Mg bond lengths. There are a spread of Ga–Ga bond distances ranging from 3.00–3.04 Å.

36 MATERIALS SCIENCE↗