Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “equivalent”

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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Nd2Fe3CoO12 by Materials Project

Ba2Nd2Fe3CoO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.80 Å. Nd is bonded to twelve O atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.77–2.82 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (2.01 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.01 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.96 Å) Co–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Ba, two equivalent Nd, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OBa2Nd2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Nd, and two Fe atoms. In the third O site, O is bonded to two equivalent Ba, two equivalent Nd, one Fe, and one Co atom to form distorted OBa2Nd2FeCo octahedra that share corners with fourteen OBa2Nd2FeCo octahedra, edges with four equivalent OBa2Nd2Fe2 octahedra, and faces with four equivalent OBa2Nd2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Nd, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2CuMo by Materials Project

MoCuAl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded to four equivalent Cu and eight equivalent Al atoms to form MoAl8Cu4 cuboctahedra that share corners with four equivalent MoAl8Cu4 cuboctahedra, corners with eight equivalent CuAl8Mo4 cuboctahedra, edges with eight equivalent MoAl8Cu4 cuboctahedra, edges with sixteen equivalent AlAl4Cu4Mo4 cuboctahedra, faces with four equivalent MoAl8Cu4 cuboctahedra, faces with six equivalent CuAl8Mo4 cuboctahedra, and faces with eight equivalent AlAl4Cu4Mo4 cuboctahedra. All Mo–Cu bond lengths are 2.72 Å. All Mo–Al bond lengths are 2.75 Å. Cu is bonded to four equivalent Mo and eight equivalent Al atoms to form CuAl8Mo4 cuboctahedra that share corners with four equivalent CuAl8Mo4 cuboctahedra, corners with eight equivalent MoAl8Cu4 cuboctahedra, edges with eight equivalent CuAl8Mo4 cuboctahedra, edges with sixteen equivalent AlAl4Cu4Mo4 cuboctahedra, faces with four equivalent CuAl8Mo4 cuboctahedra, faces with six equivalent MoAl8Cu4 cuboctahedra, and faces with eight equivalent AlAl4Cu4Mo4 cuboctahedra. All Cu–Al bond lengths are 2.75 Å. Al is bonded to four equivalent Mo, four equivalent Cu, and four equivalent Al atoms to form distorted AlAl4Cu4Mo4 cuboctahedra that share corners with twelve equivalent AlAl4Cu4Mo4 cuboctahedra, edges with eight equivalent MoAl8Cu4 cuboctahedra, edges with eight equivalent CuAl8Mo4 cuboctahedra, edges with eight equivalent AlAl4Cu4Mo4 cuboctahedra, faces with four equivalent MoAl8Cu4 cuboctahedra, faces with four equivalent CuAl8Mo4 cuboctahedra, and faces with ten equivalent AlAl4Cu4Mo4 cuboctahedra. All Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe15Co2CN by Materials Project

Dy2Fe15Co2CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to eight Fe, one Co, one C, and one N atom. There are a spread of Dy–Fe bond distances ranging from 3.07–3.35 Å. The Dy–Co bond length is 3.11 Å. The Dy–C bond length is 2.51 Å. The Dy–N bond length is 2.44 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, one Co, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. The Fe–Co bond length is 2.65 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe, one Co, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. The Fe–Co bond length is 2.65 Å. The Fe–N bond length is 1.93 Å. In the third Fe site, Fe is bonded to three equivalent Dy, eight Fe, and one Co atom to form distorted FeDy3Fe8Co cuboctahedra that share corners with eleven FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe8Co cuboctahedra, faces with eight FeDy3Fe8Co cuboctahedra, a faceface with one CDy2Fe4 octahedra, and a faceface with one NDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–Co bond length is 2.67 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with eight FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe8Co cuboctahedra, faces with eight FeDy3Fe8Co cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.63 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form distorted FeDy2Fe8Co2 cuboctahedra that share corners with eight FeDy3Fe8Co cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy2Fe8Co2 cuboctahedra, faces with eight FeDy3Fe8Co cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form distorted FeDy2Fe8Co2 cuboctahedra that share corners with fourteen FeDy3Fe8Co cuboctahedra, edges with two equivalent FeDy3Fe8Co cuboctahedra, faces with ten FeDy3Fe8Co cuboctahedra, faces with two equivalent CDy2Fe4 octahedra, and faces with two equivalent NDy2Fe4 octahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.66 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, and one C atom. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.71 Å) and one longer (2.73 Å) Fe–Co bond lengths. The Fe–C bond length is 1.84 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, and one N atom. The Fe–Fe bond length is 2.46 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Fe–Co bond lengths. The Fe–N bond length is 1.88 Å. In the ninth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with eight FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with three FeDy2Fe8Co2 cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, an edgeedge with one NDy2Fe4 octahedra, and faces with nine FeDy3Fe8Co cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are one shorter (2.70 Å) and one longer (2.71 Å) Fe–Co bond lengths. Co is bonded in a 1-coordinate geometry to one Dy, twelve Fe, and one Co atom. The Co–Co bond length is 2.34 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe8Co cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Co2 cuboctahedra, and faces with six FeDy2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with ten FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Co2 cuboctahedra, and faces with six FeDy2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYMg6 by Materials Project

CaMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent CaMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.31–3.48 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. Both Mg–Y bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. Both Mg–Y bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.45 Å. Both Mg–Y bond lengths are 3.35 Å. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.48 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent CaMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAlCu by Materials Project

MgCuAl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, six Cu, and six equivalent Al atoms. There are three shorter (3.19 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are three shorter (2.84 Å) and three longer (3.05 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. The Mg–Mg bond length is 2.86 Å. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. There are one shorter (2.86 Å) and three longer (3.19 Å) Mg–Mg bond lengths. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Mg, three equivalent Cu, and nine equivalent Al atoms. All Mg–Cu bond lengths are 3.08 Å. There are three shorter (3.04 Å) and six longer (3.06 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. There are one shorter (2.86 Å) and three longer (3.19 Å) Mg–Mg bond lengths. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. All Mg–Mg bond lengths are 3.19 Å. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, nine Cu, and three equivalent Al atoms. All Mg–Mg bond lengths are 3.19 Å. There are six shorter (2.99 Å) and three longer (3.10 Å) Mg–Cu bond lengths. All Mg–Al bond lengths are 3.07 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, three equivalent Cu, and three equivalent Al atoms to form CuMg6Al3Cu3 cuboctahedra that share corners with six equivalent AlMg6Al4Cu2 cuboctahedra, corners with nine CuMg6Al3Cu3 cuboctahedra, edges with six equivalent CuMg6Al3Cu3 cuboctahedra, faces with nine equivalent AlMg6Al4Cu2 cuboctahedra, and faces with ten CuMg6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å. All Cu–Al bond lengths are 2.55 Å. In the second Cu site, Cu is bonded to six Mg and six Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with eight CuMg6Al3Cu3 cuboctahedra, corners with ten equivalent AlMg6Al4Cu2 cuboctahedra, edges with two equivalent CuMg6Cu6 cuboctahedra, edges with four equivalent AlMg6Al4Cu2 cuboctahedra, faces with four equivalent AlMg6Al4Cu2 cuboctahedra, and faces with fourteen CuMg6Al3Cu3 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the third Cu site, Cu is bonded to six equivalent Mg and six equivalent Al atoms to form CuMg6Al6 cuboctahedra that share corners with twelve equivalent AlMg6Al4Cu2 cuboctahedra, edges with six equivalent CuMg6Al6 cuboctahedra, faces with two equivalent CuMg6Al3Cu3 cuboctahedra, and faces with eighteen equivalent AlMg6Al4Cu2 cuboctahedra. All Cu–Al bond lengths are 2.60 Å. Al is bonded to six Mg, two Cu, and four equivalent Al atoms to form distorted AlMg6Al4Cu2 cuboctahedra that share corners with nine CuMg6Al3Cu3 cuboctahedra, corners with nine equivalent AlMg6Al4Cu2 cuboctahedra, edges with two equivalent CuMg6Cu6 cuboctahedra, edges with four equivalent AlMg6Al4Cu2 cuboctahedra, faces with eight CuMg6Al3Cu3 cuboctahedra, and faces with ten equivalent AlMg6Al4Cu2 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.64 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaCu2(BiO5)2 by Materials Project

Sr2CaCu2(BiO5)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.74 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.57 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.73 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.10 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.91 Å) and one longer (2.24 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.19 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.91 Å) and one longer (2.21 Å) Cu–O bond lengths. There are four inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.75 Å. In the second Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. In the third Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.73 Å. In the fourth Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi5+ atoms to form OBi4 tetrahedra that share corners with two equivalent OSr4CuBi octahedra, corners with four equivalent OBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded to four Bi5+ atoms to form OBi4 tetrahedra that share corners with four OSr4CuBi octahedra, corners with four equivalent OBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. In the third O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with twelve OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with six OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Cu2+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with twelve OSr2Ca2Cu2 octahedra, corners with four equivalent OBi4 tetrahedra, edges with four equivalent OSr4CuBi octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and four equivalent Bi5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and four equivalent Bi5+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eleventh O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with twelve OSr4Cu2 octahedra, corners with four equivalent OBi4 tetrahedra, edges with four equivalent OSr4CuBi octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with twelve OSr4Cu2 octahedra, corners with four equivalent OBi4 tetrahedra, edges with four equivalent OSr4CuBi octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and four equivalent Bi5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and four equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Mg by Materials Project

MgHo5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ho atoms to form MgHo12 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve equivalent HoHo9Mg3 cuboctahedra, edges with six equivalent MgHo12 cuboctahedra, edges with twelve HoHo10Mg2 cuboctahedra, and faces with twenty HoHo10Mg2 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.53 Å) Mg–Ho bond lengths. There are eight inequivalent Ho sites. In the first Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the second Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the third Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the fourth Ho site, Ho is bonded to three equivalent Mg and nine Ho atoms to form HoHo9Mg3 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve HoHo9Mg3 cuboctahedra, edges with eighteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.53 Å. In the fifth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. The Ho–Ho bond length is 3.41 Å. In the sixth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.47–3.57 Å. In the seventh Ho site, Ho is bonded to three equivalent Mg and nine Ho atoms to form HoHo9Mg3 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve equivalent HoHo9Mg3 cuboctahedra, edges with eighteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. All Ho–Mg bond lengths are 3.53 Å. There are one shorter (3.47 Å) and three longer (3.53 Å) Ho–Ho bond lengths. In the eighth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. Both Ho–Mg bond lengths are 3.43 Å. There are two shorter (3.41 Å) and one longer (3.47 Å) Ho–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TiO5 by Materials Project

Yb2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.48 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.19–2.37 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent YbO6 octahedra, a cornercorner with one TiO6 pentagonal pyramid, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Yb–O bond distances ranging from 2.24–2.37 Å. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent TiO5 trigonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.12–2.44 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.53 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.50 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.10–2.68 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.21–2.72 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, edges with two YbO7 pentagonal bipyramids, and edges with two TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Yb–O bond distances ranging from 2.21–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one TiO6 pentagonal pyramid, an edgeedge with one YbO6 octahedra, edges with two YbO7 pentagonal bipyramids, an edgeedge with one TiO6 pentagonal pyramid, and an edgeedge with one TiO5 square pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with four equivalent YbO6 octahedra and edges with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.01 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent YbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.85–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent YbO6 octahedra, corners with two equivalent YbO7 pentagonal bipyramids, and edges with four YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent YbO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.85–2.30 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share an edgeedge with one TiO6 octahedra and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four YbO7 pentagonal bipyramids, edges with two equivalent YbO7 pentagonal bipyramids, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.27 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Yb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Yb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.72 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted edge-sharing OYb2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, an edgeedge with one OYb2Ti2 tetrahedra, and edges with two equivalent OYb3Ti trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share a cornercorner with one OYb3Ti tetrahedra, corners with two equivalent OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted pentagonal planar geometry to two equivalent Yb3+, one Ti4+, and two equivalent O2- atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.49 Å. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with four OYb2Ti2 tetrahedra, an edgeedge with one OYb4 tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three equivalent OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti trigonal pyramids that share corners with two OYb4 tetrahedra, corners with two equivalent OYb3Ti trigonal pyramids, and edges with two OYb3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 tetrahedra that share corners with six OYb2Ti2 tetrahedra and edges with two equivalent OYb3Ti trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Ni2Sb3O16 by Materials Project

Li4Fe3Ni2Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.83–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.42 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.04–2.37 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 two equivalent NiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ni2+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLiFeSb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Sb5+ atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent OLiFe2Ni tetrahedra and corners with two equivalent OLiFeNiSb trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Fe3+, one Ni2+, and one Sb5+ atom to form distorted OLiFeNiSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, corners with three equivalent OLiFeNiSb trigonal pyramids, and an edgeedge with one OLiFeNiSb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni2+, and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Fe3+, one Ni2+, and one Sb5+ atom to form distorted OLiFeNiSb trigonal pyramids that share corners with five OLiFe2Ni tetrahedra, a cornercorner with one OLiFeNiSb trigonal pyramid, an edgeedge with one OLiFeSb2 tetrahedra, and an edgeedge with one OLiFeNiSb trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Ni2+ atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent OLiFe2Sb tetrahedra and corners with two equivalent OLiFeNiSb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaTaCoO6 by Materials Project

SrLaTaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 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 nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.12 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are nine shorter (2.84 Å) and three longer (2.86 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two CoO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.91 Å. In the fifth 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 TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.86 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.87 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.82–2.84 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 TaO6 octahedra, and faces with four CoO6 octahedra. There are six shorter (2.84 Å) and six longer (2.85 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.87 Å) La–O bond lengths. In the fourth 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 TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.83–2.86 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four TaO6 octahedra, and faces with four CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.83–2.85 Å. In the sixth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with two TaO6 octahedra, and faces with six CoO6 octahedra. There are nine shorter (2.84 Å) and three longer (2.85 Å) La–O bond lengths. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.93 Å) and three longer (2.05 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ta–O bond length. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–O bond lengths are 1.98 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ta–O bond length. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–O bond lengths are 1.98 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (2.00 Å) Ta–O bond length. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.02 Å) and three longer (2.06 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Co–O bond lengths are 2.04 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.04 Å) and three longer (2.05 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.04 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six TaO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.04 Å) and three longer (2.05 Å) Co–O bond lengths. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (1.98 Å) and three longer (2.06 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ta5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ta5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, two equivalent La3+, one Ta5+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ta5+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ta5+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded to one Sr2+, three La3+, and two Co2+ atoms to form a mixture of distorted corner and face-sharing OSrLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPdRu2 by Materials Project

MoRu2Pd is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ru atoms to form MoMo6Ru6 cuboctahedra that share corners with six equivalent MoMo6Ru6 cuboctahedra, corners with twelve equivalent PdPd6Ru6 cuboctahedra, edges with six equivalent MoMo6Ru6 cuboctahedra, edges with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, faces with two equivalent PdPd6Ru6 cuboctahedra, faces with six equivalent MoMo6Ru6 cuboctahedra, and faces with twelve equivalent RuMo3Pd3Ru6 cuboctahedra. All Mo–Mo bond lengths are 2.77 Å. All Mo–Ru bond lengths are 2.68 Å. Ru is bonded to three equivalent Mo, six equivalent Ru, and three equivalent Pd atoms to form RuMo3Pd3Ru6 cuboctahedra that share corners with eighteen equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent MoMo6Ru6 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent PdPd6Ru6 cuboctahedra, faces with six equivalent MoMo6Ru6 cuboctahedra, faces with six equivalent PdPd6Ru6 cuboctahedra, and faces with eight equivalent RuMo3Pd3Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.77 Å. All Ru–Pd bond lengths are 2.80 Å. Pd is bonded to six equivalent Ru and six equivalent Pd atoms to form PdPd6Ru6 cuboctahedra that share corners with six equivalent PdPd6Ru6 cuboctahedra, corners with twelve equivalent MoMo6Ru6 cuboctahedra, edges with six equivalent PdPd6Ru6 cuboctahedra, edges with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, faces with two equivalent MoMo6Ru6 cuboctahedra, faces with six equivalent PdPd6Ru6 cuboctahedra, and faces with twelve equivalent RuMo3Pd3Ru6 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAlNi6 by Materials Project

TaNi6Al is Uranium Silicide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with six equivalent TaNi12 cuboctahedra, corners with twelve equivalent NiTa2Al2Ni8 cuboctahedra, edges with eighteen NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with six equivalent AlNi12 cuboctahedra, and faces with twelve NiTa2Al2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.58 Å) Ta–Ni bond lengths. There are three inequivalent Ni sites. In the first 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 equivalent NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa2Al2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.66 Å. Both Ni–Al bond lengths are 2.56 Å. In the second 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 equivalent NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa2Al2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Al bond lengths are 2.56 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 four equivalent TaNi12 cuboctahedra, corners with fourteen equivalent NiTa2Al2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with twelve NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with sixteen NiTa2Al2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.55 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa2Al2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(HoS2)11 by Materials Project

Ce4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.88 Å. In the second Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.65–2.79 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. In the fifth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the sixth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–S bond lengths are 2.74 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.05 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.36 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 trigonal bipyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with two SCeHo3 trigonal pyramids, an edgeedge with one SCe2Ho3 square pyramid, edges with five SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Ho and one Ce atom. In the fourth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with six SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with two SCe2Ho3 trigonal bipyramids, and an edgeedge with one SCeHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with four SCe3Ho2 trigonal bipyramids, corners with two equivalent SHo4 trigonal pyramids, edges with five SCe2Ho3 square pyramids, an edgeedge with one SCe3Ho2 trigonal bipyramid, and edges with two equivalent SCeHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with four SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with three SCe3Ho2 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the seventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with six SCe2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SCe2Ho3 square pyramids, edges with six SCe2Ho3 trigonal bipyramids, and edges with three SCeHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Ce atom to form SCeHo3 trigonal pyramids that share corners with four SCe2Ho3 square pyramids, corners with two SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, and edges with two equivalent SCe3Ho2 trigonal bipyramids. In the ninth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with three equivalent SHo4 trigonal pyramids, edges with two equivalent SCe2Ho3 square pyramids, and an edgeedge with one SCe3Ho2 trigonal bipyramid. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, edges with five SCe2Ho3 trigonal bipyramids, and an edgeedge with one SHo4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAl2Ni9 by Materials Project

NbNi9Al2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with twelve NiNb4Ni8 cuboctahedra. There are four shorter (2.56 Å) and eight longer (2.58 Å) Nb–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiNb2Al2Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 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 NiNb4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiNb2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Al atoms to form NiNb2Al2Ni8 cuboctahedra that share corners with twelve NiNb2Al2Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 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 NiNb2Al2Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. All Ni–Al bond lengths are 2.48 Å. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted 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–Al bond lengths are 2.48 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiNb4Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with five equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg14O15 by Materials Project

CsMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.02 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.06 Å) and four longer (2.07 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.95–2.26 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with six MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.04–2.28 Å. In the fifth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. In the sixth Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both Mg–O bond lengths are 2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.08–2.35 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.34 Å. In the ninth Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.07–2.34 Å. Hf is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.14 Å) Hf–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with two equivalent OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent OCs2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OCsMg5 octahedra, corners with four OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent OHf2Mg3 trigonal bipyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with five OMg5 square pyramids, and edges with five OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, edges with three OMg6 octahedra, edges with five OMg5 square pyramids, and edges with two OCs2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form distorted OCs2Mg3 trigonal bipyramids that share corners with three OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the seventh O site, O is bonded to three Mg and two equivalent Hf atoms to form OHf2Mg3 trigonal bipyramids that share corners with three OMg5 square pyramids, corners with four OHf2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with eight OCsMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with four OMg5 square pyramids, a cornercorner with one OHf2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Cs, three Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with five OCsMg5 octahedra, and edges with six OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGaFe2 by Materials Project

Fe2MnGa is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to eight equivalent Fe and four equivalent Ga atoms to form MnGa4Fe8 cuboctahedra that share corners with four equivalent MnGa4Fe8 cuboctahedra, corners with eight equivalent GaMn4Fe8 cuboctahedra, edges with eight equivalent MnGa4Fe8 cuboctahedra, edges with sixteen equivalent FeMn4Ga4Fe4 cuboctahedra, faces with four equivalent MnGa4Fe8 cuboctahedra, faces with six equivalent GaMn4Fe8 cuboctahedra, and faces with eight equivalent FeMn4Ga4Fe4 cuboctahedra. All Mn–Fe bond lengths are 2.53 Å. All Mn–Ga bond lengths are 2.60 Å. Fe is bonded to four equivalent Mn, four equivalent Fe, and four equivalent Ga atoms to form distorted FeMn4Ga4Fe4 cuboctahedra that share corners with twelve equivalent FeMn4Ga4Fe4 cuboctahedra, edges with eight equivalent MnGa4Fe8 cuboctahedra, edges with eight equivalent FeMn4Ga4Fe4 cuboctahedra, edges with eight equivalent GaMn4Fe8 cuboctahedra, faces with four equivalent MnGa4Fe8 cuboctahedra, faces with four equivalent GaMn4Fe8 cuboctahedra, and faces with ten equivalent FeMn4Ga4Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.60 Å. All Fe–Ga bond lengths are 2.53 Å. Ga is bonded to four equivalent Mn and eight equivalent Fe atoms to form GaMn4Fe8 cuboctahedra that share corners with four equivalent GaMn4Fe8 cuboctahedra, corners with eight equivalent MnGa4Fe8 cuboctahedra, edges with eight equivalent GaMn4Fe8 cuboctahedra, edges with sixteen equivalent FeMn4Ga4Fe4 cuboctahedra, faces with four equivalent GaMn4Fe8 cuboctahedra, faces with six equivalent MnGa4Fe8 cuboctahedra, and faces with eight equivalent FeMn4Ga4Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7CoSb4 by Materials Project

Mn7CoSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and five Sb atoms to form distorted MnMn4Sb5 square pyramids that share corners with two equivalent MnMn4Co4Sb4 cuboctahedra, corners with two equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, edges with eight equivalent MnMn8Sb4 cuboctahedra, edges with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.70 Å. There are one shorter (2.73 Å) and four longer (2.79 Å) Mn–Sb bond lengths. In the second Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Co, and five Sb atoms. Both Mn–Mn bond lengths are 2.64 Å. Both Mn–Co bond lengths are 2.64 Å. There are four shorter (2.80 Å) and one longer (2.82 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded to eight Mn and four equivalent Sb atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent MnMn8Sb4 cuboctahedra, edges with eight equivalent MnMn4Sb5 square pyramids, faces with eight equivalent MnMn8Sb4 cuboctahedra, and faces with four equivalent MnMn4Sb5 square pyramids. All Mn–Mn bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. In the fourth Mn site, Mn is bonded to four equivalent Mn, four equivalent Co, and four equivalent Sb atoms to form MnMn4Co4Sb4 cuboctahedra that share corners with four equivalent MnMn4Co4Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Mn–Co bond lengths are 2.79 Å. All Mn–Sb bond lengths are 2.71 Å. Co is bonded to eight Mn and four equivalent Sb atoms to form CoMn8Sb4 cuboctahedra that share corners with four equivalent CoMn8Sb4 cuboctahedra, corners with four equivalent MnMn4Sb5 square pyramids, faces with four equivalent MnMn4Co4Sb4 cuboctahedra, and faces with four equivalent CoMn8Sb4 cuboctahedra. All Co–Sb bond lengths are 2.71 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Co atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3Yb9O18 by Materials Project

SrCa3Yb9O18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.53 Å) and three longer (2.57 Å) Sr–O bond lengths. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with ten YbO6 octahedra, edges with four YbO6 octahedra, a faceface with one YbO6 octahedra, and faces with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Ca–O bond distances ranging from 2.43–2.50 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with four equivalent YbO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with four YbO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Yb–O bond distances ranging from 2.23–2.39 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with four equivalent YbO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with four YbO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Yb–O bond distances ranging from 2.26–2.39 Å. In the third Yb site, Yb is bonded to six O atoms to form distorted YbO6 octahedra that share corners with four equivalent YbO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with four equivalent YbO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Sr and three Yb atoms to form distorted OSrYb3 trigonal pyramids that share corners with five OCa2Yb3 square pyramids, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with seven OSrYb3 trigonal pyramids, an edgeedge with one OCa2Yb3 square pyramid, and edges with two equivalent OSrYb3 trigonal pyramids. In the second O site, O is bonded to two equivalent Ca and three equivalent Yb atoms to form OCa2Yb3 square pyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with nine OSrYb3 trigonal pyramids, edges with five OCa2Yb3 square pyramids, an edgeedge with one OCa2Yb3 trigonal bipyramid, and an edgeedge with one OSrYb3 trigonal pyramid. In the third O site, O is bonded to one Ca and three equivalent Yb atoms to form OCaYb3 trigonal pyramids that share corners with three OCa2Yb3 square pyramids, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six equivalent OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three equivalent OCa2Yb3 trigonal bipyramids. In the fourth O site, O is bonded to two equivalent Ca and three Yb atoms to form distorted OCa2Yb3 square pyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with five OSrYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with three equivalent OCa2Yb3 trigonal bipyramids, and edges with three OSrYb3 trigonal pyramids. In the fifth O site, O is bonded to two equivalent Ca and three Yb atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with four OCa2Yb3 square pyramids, corners with five OSrYb3 trigonal pyramids, edges with four OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, and edges with three equivalent OCaYb3 trigonal pyramids. In the sixth O site, O is bonded to one Sr and three Yb atoms to form distorted OSrYb3 trigonal pyramids that share corners with six OCa2Yb3 square pyramids, a cornercorner with one OCa2Yb3 trigonal bipyramid, corners with seven OSrYb3 trigonal pyramids, an edgeedge with one OCa2Yb3 square pyramid, and edges with two equivalent OSrYb3 trigonal pyramids.

36 MATERIALS SCIENCE↗