Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cu”

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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba10Gd2Y3(Cu3O7)5 by Materials Project

Ba10Gd2Y3(Cu3O7)5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Gd–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. There are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.25 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Gd3+, one Y3+, and two Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Gd3+, one Y3+, and two Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al3Cu7 by Materials Project

La2Cu7Al3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve Cu and six Al atoms. There are a spread of La–Cu bond distances ranging from 3.01–3.37 Å. There are a spread of La–Al bond distances ranging from 3.34–3.39 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Cu, and four Al atoms. Both Cu–Cu bond lengths are 2.58 Å. There are two shorter (2.60 Å) and two longer (2.62 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, four Cu, and two equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.56 Å. In the third Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with six CuLa4Al2Cu6 cuboctahedra, corners with ten AlLa4AlCu7 cuboctahedra, edges with four equivalent CuLa4Al2Cu6 cuboctahedra, edges with six AlLa4AlCu7 cuboctahedra, faces with four equivalent AlLa4AlCu7 cuboctahedra, and faces with six CuLa4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.63 Å. Both Cu–Al bond lengths are 2.58 Å. In the fourth Cu site, Cu is bonded to four equivalent La, four equivalent Cu, and four Al atoms to form distorted CuLa4Al4Cu4 cuboctahedra that share corners with four equivalent AlLa4AlCu7 cuboctahedra, corners with twelve CuLa4Al2Cu6 cuboctahedra, edges with two equivalent CuLa4Al2Cu6 cuboctahedra, edges with eight AlLa4AlCu7 cuboctahedra, faces with four CuLa4Al2Cu6 cuboctahedra, and faces with six AlLa4AlCu7 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Cu–Al bond lengths. In the fifth Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with eight CuLa4Al4Cu4 cuboctahedra, corners with eight AlLa4AlCu7 cuboctahedra, edges with four equivalent AlLa4AlCu7 cuboctahedra, edges with six CuLa4Al2Cu6 cuboctahedra, faces with four CuLa4Al2Cu6 cuboctahedra, and faces with six AlLa4AlCu7 cuboctahedra. Both Cu–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La, seven Cu, and one Al atom to form distorted AlLa4AlCu7 cuboctahedra that share corners with six CuLa4Al2Cu6 cuboctahedra, corners with ten AlLa4AlCu7 cuboctahedra, edges with four AlLa4AlCu7 cuboctahedra, edges with six CuLa4Al2Cu6 cuboctahedra, faces with four AlLa4AlCu7 cuboctahedra, and faces with six CuLa4Al2Cu6 cuboctahedra. The Al–Al bond length is 2.69 Å. In the second Al site, Al is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted AlLa4Al2Cu6 cuboctahedra that share corners with six AlLa4AlCu7 cuboctahedra, corners with ten CuLa4Al2Cu6 cuboctahedra, edges with four equivalent AlLa4AlCu7 cuboctahedra, edges with six CuLa4Al2Cu6 cuboctahedra, faces with four CuLa4Al4Cu4 cuboctahedra, and faces with six AlLa4AlCu7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCu2 by Materials Project

Cu2Cd is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.56 Å. There are two shorter (2.90 Å) and four longer (2.95 Å) Cu–Cd bond lengths. In the second Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. There are three shorter (2.95 Å) and three longer (2.96 Å) Cu–Cd bond lengths. In the third Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. There are two shorter (2.91 Å) and four longer (2.95 Å) Cu–Cd bond lengths. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.91 Å. There are one shorter (3.04 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.96 Å. There are one shorter (3.05 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. There are three shorter (2.91 Å) and nine longer (2.95 Å) Cd–Cu bond lengths. There are one shorter (3.04 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the fifth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.95 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11Sb4S13 by Materials Project

Cu11Sb4S13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.30 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.20 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. In the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. There are three inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.52 Å) Sb–S bond lengths. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.49 Å) Sb–S bond lengths. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Sb–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the second S2- site, S2- is bonded to six Cu+1.09+ atoms to form corner-sharing SCu6 octahedra. In the third S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cu+1.09+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the sixth S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with three SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the seventh S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LiY2Cu5O14 by Materials Project

LiBa4Y2Cu5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.06–2.12 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.48 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.46 Å. There are five inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.96 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.36 Å. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.60+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, two Y3+, and one Cu+2.60+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.60+ atoms to form distorted OBa4Cu2 octahedra that share corners with five OBa4Cu2 octahedra and edges with four equivalent OBa4LiCu octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, two Y3+, and one Cu+2.60+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.60+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.60+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, two Y3+, and one Cu+2.60+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.60+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the ninth O2- site, O2- is bonded to one Li1+, four Ba2+, and one Cu+2.60+ atom to form a mixture of distorted corner and edge-sharing OBa4LiCu octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.60+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ba2+, two Y3+, and one Cu+2.60+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.60+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.60+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4CoCu7O24 by Materials Project

Ba4Sr4CoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.86 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.83 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.98 Å) and three longer (1.99 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.98 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.98 Å) and four longer (1.99 Å) Cu–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the second O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with twenty OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2Cu2 octahedra, edges with four equivalent OBaSr3Cu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu3 by Materials Project

Cu3Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with twelve CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with eighteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the fourth Cu site, Cu is bonded to sixteen Cu atoms to form CuCu16 cuboctahedra that share corners with six equivalent ZnZn6Cu6 cuboctahedra, corners with sixteen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with thirty-four CuZn3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–5.24 Å. In the fifth Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe14Cu7(PO4)18 by Materials Project

Fe14Cu7(PO4)18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.89–2.17 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.89–2.16 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.89–2.16 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.19 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.19 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.22 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with six PO4 tetrahedra, and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 2.03–2.34 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cu–O bond distances ranging from 1.92–2.30 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the third Cu site, Cu is bonded to five O atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–O bond distances ranging from 1.99–2.38 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with five FeO6 octahedra, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one CuO5 square pyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one CuO5 square pyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with four FeO6 octahedra, a cornercorner with one CuO5 square pyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra, a cornercorner with one CuO5 square pyramid, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Cu and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Fe, one Cu, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Fe, one Cu, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Fe, one Cu, and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, and one P atom. In the thirty-first O site, O is bonded in a trigonal planar geometry to one Fe, one Cu, and one P atom. In the thirty-second O site, O is bonded in a trigonal planar geometry to two Fe and one P atom. In the thirty-third O site, O is bonded in a trigonal planar geometry to two Fe and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom.

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 Ba6Pr2Y(CuO2)12 by Materials Project

Ba6Pr2Y(CuO2)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. There are six inequivalent Cu+2.08+ sites. In the first Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the second Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the third Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the fourth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the fifth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the sixth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Cu+2.08+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Cu+2.08+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr4+, and two Cu+2.08+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr4+, and two Cu+2.08+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu6 by Materials Project

LaCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.40 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.72 Å. In the second Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.81 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.90 Å. In the fourth Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.62 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent La and six Cu atoms. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg13Cu5 by Materials Project

Y5Cu5Mg13 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Y5Cu5Mg13 sheets oriented in the (0, 1, 0) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.84 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded to four Cu atoms to form a mixture of distorted corner and edge-sharing MgCu4 tetrahedra. There are a spread of Mg–Cu bond distances ranging from 2.75–2.83 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.76 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.80 Å. In the seventh Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the eighth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.80 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.97 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.97 Å) and four longer (2.99 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg16Cu5 by Materials Project

Y5Cu5Mg16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.81 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.81 Å. In the third Mg site, Mg is bonded in a water-like geometry to one Mg and two equivalent Cu atoms. The Mg–Mg bond length is 3.22 Å. Both Mg–Cu bond lengths are 2.71 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. There are two shorter (3.19 Å) and one longer (3.28 Å) Mg–Mg bond lengths. The Mg–Cu bond length is 2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.75–2.85 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted face-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Y bond length is 3.78 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.78 Å. In the ninth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.99 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to one Mg and four Cu atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.98 Å) and four longer (3.01 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Cu5O13 by Materials Project

Sc5Cu5O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with three ScO6 octahedra and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.14–2.33 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share edges with two equivalent ScO6 octahedra and edges with three ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share edges with two equivalent ScO6 octahedra and edges with three ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.12–2.16 Å. In the fourth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with three ScO6 octahedra and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.13–2.27 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.35 Å. There are five inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.03 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.97 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sc3+ and three Cu+2.20+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the second O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with four OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the third O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two OScCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the eighth O2- site, O2- is bonded to one Sc3+ and three Cu+2.20+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Sc3+ and three Cu+2.20+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, a cornercorner with one OScCu3 trigonal pyramid, edges with three OSc3Cu tetrahedra, and edges with two OScCu3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.20+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3CuO8 by Materials Project

Li2Fe3CuO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.02 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.00 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.05 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.03 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.03 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. In the second Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Cu–O bond distances ranging from 1.90–2.04 Å. In the third Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Cu–O bond distances ranging from 1.91–2.05 Å. In the fourth Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cu–O bond distances ranging from 1.91–2.03 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal pyramidal geometry to three Fe and one Cu atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the eighth O site, O is bonded to one Li, two Fe, and one Cu atom to form a mixture of edge and corner-sharing OLiFe2Cu trigonal pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the eleventh O site, O is bonded to three Fe and one Cu atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twenty-first O site, O is bonded to one Li, two Fe, and one Cu atom to form a mixture of edge and corner-sharing OLiFe2Cu trigonal pyramids. In the twenty-second O site, O is bonded to three Fe and one Cu atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the twenty-third O site, O is bonded to one Li, two Fe, and one Cu atom to form a mixture of edge and corner-sharing OLiFe2Cu trigonal pyramids. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the twenty-seventh O site, O is bonded to three Fe and one Cu atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co3Cu5O24 by Materials Project

Ba2Sr6Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.80 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–2.00 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–2.06 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with two OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with ten OBaSr3CoCu octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the eleventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form a mixture of distorted face and corner-sharing OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the fifteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnInCu by Materials Project

MnCuIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Cu and six In atoms to form distorted MnIn6Cu6 cuboctahedra that share corners with fourteen MnIn6Cu6 cuboctahedra, edges with six MnIn6Cu6 cuboctahedra, faces with four equivalent MnMn4In6Cu2 cuboctahedra, and faces with eight equivalent CuMn2In6Cu4 cuboctahedra. There are a spread of Mn–Cu bond distances ranging from 2.48–2.67 Å. There are two shorter (2.86 Å) and four longer (2.95 Å) Mn–In bond lengths. In the second Mn site, Mn is bonded to four Mn, two equivalent Cu, and six In atoms to form distorted MnMn4In6Cu2 cuboctahedra that share corners with six equivalent CuMn2In6Cu4 cuboctahedra, corners with eight MnIn6Cu6 cuboctahedra, edges with two equivalent MnMn4In6Cu2 cuboctahedra, edges with four equivalent CuMn2In6Cu4 cuboctahedra, faces with two equivalent CuMn2In6Cu4 cuboctahedra, and faces with ten MnIn6Cu6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.53–2.65 Å. Both Mn–Cu bond lengths are 2.50 Å. There are a spread of Mn–In bond distances ranging from 2.90–3.04 Å. In the third Mn site, Mn is bonded to four equivalent Mn, two equivalent Cu, and six In atoms to form distorted MnMn4In6Cu2 cuboctahedra that share corners with six MnIn6Cu6 cuboctahedra, corners with eight equivalent CuMn2In6Cu4 cuboctahedra, edges with six MnIn6Cu6 cuboctahedra, faces with four equivalent CuMn2In6Cu4 cuboctahedra, and faces with eight equivalent MnMn4In6Cu2 cuboctahedra. Both Mn–Cu bond lengths are 2.55 Å. There are two shorter (2.92 Å) and four longer (2.98 Å) Mn–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four Mn, two equivalent Cu, and six In atoms. Both Cu–Cu bond lengths are 2.47 Å. There are a spread of Cu–In bond distances ranging from 3.01–3.14 Å. In the second Cu site, Cu is bonded to two equivalent Mn, four Cu, and six In atoms to form distorted CuMn2In6Cu4 cuboctahedra that share corners with four equivalent CuMn2In6Cu4 cuboctahedra, corners with ten MnMn4In6Cu2 cuboctahedra, edges with two equivalent CuMn2In6Cu4 cuboctahedra, edges with four equivalent MnMn4In6Cu2 cuboctahedra, faces with four equivalent CuMn2In6Cu4 cuboctahedra, and faces with eight MnIn6Cu6 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.60 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.85–3.01 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Mn, seven Cu, and four In atoms. There are a spread of In–In bond distances ranging from 2.90–3.21 Å. In the second In site, In is bonded in a 1-coordinate geometry to seven Mn, five Cu, and four In atoms. The In–In bond length is 3.02 Å. In the third In site, In is bonded in a 1-coordinate geometry to seven Mn, five Cu, and four In atoms. There are two shorter (3.05 Å) and one longer (3.06 Å) In–Cu bond lengths. There are two shorter (3.15 Å) and one longer (3.21 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Mn, seven Cu, and four In atoms. There are two shorter (3.01 Å) and one longer (3.14 Å) In–Cu bond lengths. The In–In bond length is 3.21 Å. In the fifth In site, In is bonded in a 1-coordinate geometry to seven Mn, five Cu, and four In atoms. There are one shorter (2.86 Å) and two longer (2.98 Å) In–Mn bond lengths. There are a spread of In–Cu bond distances ranging from 2.85–3.06 Å. There are one shorter (3.02 Å) and two longer (3.15 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to five Mn, seven Cu, and four In atoms. There are a spread of In–Mn bond distances ranging from 2.90–2.95 Å. There are two shorter (3.01 Å) and one longer (3.14 Å) In–Cu bond lengths. The In–In bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCu5Sn by Materials Project

ThCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Th–Cu bond distances ranging from 2.88–3.34 Å. There are a spread of Th–Sn bond distances ranging from 3.31–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th, five Cu, and three equivalent Sn atoms. There are two shorter (2.59 Å) and one longer (3.07 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and two longer (3.08 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. The Cu–Cu bond length is 2.54 Å. Both Cu–Sn bond lengths are 2.83 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th, eight Cu, and one Sn atom. Both Cu–Cu bond lengths are 2.91 Å. The Cu–Sn bond length is 2.86 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Th and ten Cu atoms.

36 MATERIALS SCIENCE↗