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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba8Sr2Sm5(Cu3O7)5 by Materials Project

Ba8Sr2Sm5(Cu3O7)5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven 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 2.77–3.03 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 2.77–3.03 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 2.77–3.03 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 2.77–3.04 Å. In the fifth 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 sixth 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 2.77–3.02 Å. In the seventh 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 2.77–3.03 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.00 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.46 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.46 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.44 Å) and six longer (2.46 Å) Sm–O bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.47 Å. There are thirteen 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 1.95–2.24 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 1.95–2.21 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 1.95–2.22 Å. In the fourth 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 1.95–2.22 Å. In the fifth 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 sixth 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 1.95–2.22 Å. In the seventh 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 1.95–2.14 Å. In the eighth 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 1.95–2.14 Å. In the ninth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the tenth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the eleventh Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the twelfth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the thirteenth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. The O–Cu bond length is 2.22 Å. In the eighth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the tenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the eleventh O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the twelfth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourteenth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OBa4Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. Both O–Sm bond lengths are 2.44 Å. Both O–Cu bond lengths are 1.99 Å. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. Both O–Sm bond lengths are 2.46 Å. Both O–Cu bond lengths are 1.95 Å. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th14Cu51 by Materials Project

Th14Cu51 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.13 Å. In the second Th site, Th is bonded in a 4-coordinate geometry to fifteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.96–3.61 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.78–3.14 Å. In the fourth Th site, Th is bonded in a 9-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.92–3.11 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.93–3.12 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.72 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th and eight Cu atoms. There are two shorter (2.43 Å) and six longer (2.67 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th and seven Cu atoms. There are three shorter (2.57 Å) and three longer (2.78 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th and seven Cu atoms. There are three shorter (2.53 Å) and three longer (2.80 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to four Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–2.92 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.82 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to four Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–2.81 Å. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.81 Å. In the ninth Cu site, Cu is bonded to four Th and eight Cu atoms to form a mixture of edge and face-sharing CuTh4Cu8 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded in a 10-coordinate geometry to four Th and six Cu atoms. In the eleventh Cu site, Cu is bonded to four Th and eight Cu atoms to form a mixture of edge and face-sharing CuTh4Cu8 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. In the twelfth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. The Cu–Cu bond length is 3.08 Å. In the thirteenth Cu site, Cu is bonded in a 1-coordinate geometry to five Th and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Cu19P12 by Materials Project

Ce5Cu19P12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.89–2.93 Å. In the second Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.89–2.93 Å. In the third Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.94–3.01 Å. In the fourth Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.94–3.00 Å. In the fifth Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.93–3.01 Å. There are nineteen inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.47 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.46 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.46 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.46 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.47 Å. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.47 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.35–2.49 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.50 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the tenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the twelfth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.35–2.49 Å. In the thirteenth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three P3- atoms. All Cu–P bond lengths are 2.21 Å. In the fourteenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.42 Å. In the fifteenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.42 Å. In the sixteenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.42 Å. In the seventeenth Cu+1.11+ site, Cu+1.11+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Cu–P bond distances ranging from 2.33–2.59 Å. In the eighteenth Cu+1.11+ site, Cu+1.11+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Cu–P bond distances ranging from 2.33–2.59 Å. In the nineteenth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.33 Å) and two longer (2.58 Å) Cu–P bond lengths. There are twelve inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four Ce3+ and five Cu+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four Ce3+ and five Cu+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Ce3+ and five Cu+1.11+ atoms. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the seventh P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the ninth P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the tenth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the eleventh P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the twelfth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La21Zn2(Cu5O24)2 by Materials Project

Sr3La21Zn2(Cu5O24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.01 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.96 Å. There are twenty-one inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.14 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–3.24 Å. In the third La site, La is bonded in a 4-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the fifth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.27 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.26–3.27 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.28–3.18 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.20 Å. In the eleventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.20 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.80 Å. In the thirteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.12 Å. In the fourteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.16 Å. In the fifteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.21 Å. In the sixteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the seventeenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.33–3.10 Å. In the eighteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the nineteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the twentieth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.30–3.26 Å. In the twenty-first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.19 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Cu–O bond distances ranging from 1.89–2.51 Å. In the second Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.47 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. In the fourth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.51 Å. In the fifth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.46 Å. In the sixth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. In the seventh Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the eighth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.92–2.44 Å. In the ninth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.93–2.53 Å. In the tenth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.91–2.48 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Zn–O bond distances ranging from 1.98–2.44 Å. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the second O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the third O site, O is bonded in a 2-coordinate geometry to five La and one Cu atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fifth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the sixth O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to five La and one Zn atom. In the eighth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the ninth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eleventh O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twelfth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fourteenth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to one Sr, four La, and one Cu atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eighteenth O site, O is bonded in a 5-coordinate geometry to five La and one Zn atom. In the nineteenth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twentieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twenty-first O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the twenty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to five La and one Cu atom. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two La, and one Cu atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the twenty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-ninth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirtieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the thirty-second O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the thirty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fifth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-sixth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-ninth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the fortieth O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the forty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrIn6Cu7 by Materials Project

SrCu7In6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve Cu and twelve In atoms. There are a spread of Sr–Cu bond distances ranging from 3.69–3.98 Å. There are a spread of Sr–In bond distances ranging from 3.54–3.65 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve Cu and twelve In atoms. There are a spread of Sr–Cu bond distances ranging from 3.67–3.99 Å. There are a spread of Sr–In bond distances ranging from 3.55–3.65 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, four Cu, and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.72 Å. There are a spread of Cu–In bond distances ranging from 2.75–2.90 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, three Cu, and seven In atoms. There are one shorter (2.58 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.71–3.08 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to two Sr, six Cu, and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.76 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.68 Å. In the fourth Cu site, Cu is bonded in a cuboctahedral geometry to six Cu and six In atoms. There are two shorter (2.56 Å) and three longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.82–3.06 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, four Cu, and six In atoms. The Cu–Cu bond length is 2.58 Å. There are a spread of Cu–In bond distances ranging from 2.73–2.92 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to two Sr, four Cu, and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.75 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.92 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to two Sr, five Cu, and five In atoms. There are one shorter (2.65 Å) and one longer (2.76 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.87 Å. In the eighth Cu site, Cu is bonded in a cuboctahedral geometry to six Cu and six In atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Cu–In bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to two Sr, five Cu, and five In atoms. There are a spread of Cu–In bond distances ranging from 2.66–2.86 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, three Cu, and seven In atoms. There are a spread of Cu–In bond distances ranging from 2.74–3.01 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to two Sr, seven Cu, and two In atoms. There are one shorter (3.00 Å) and one longer (3.04 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, six Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.35 Å. In the third In site, In is bonded in a 11-coordinate geometry to two Sr, seven Cu, and two In atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) In–In bond lengths. In the fourth In site, In is bonded in a 11-coordinate geometry to two Sr, seven Cu, and two In atoms. The In–In bond length is 3.03 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to two Sr, seven Cu, and two In atoms. The In–In bond length is 3.04 Å. In the sixth In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, six Cu, and four In atoms. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, five Cu, and four In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Sr, five Cu, and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu31PdN8 by Materials Project

PdCu31N8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.72 Å. Both Pd–N bond lengths are 1.97 Å. There are fourteen inequivalent Cu sites. In the first Cu site, Cu is bonded to one Pd and eleven Cu atoms to form distorted CuCu11Pd cuboctahedra that share corners with twelve CuCu11Pd cuboctahedra, faces with six CuCu11Pd cuboctahedra, and faces with eight NCu6 octahedra. There are a spread of Cu–Cu bond distances ranging from 2.69–2.76 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu11Pd cuboctahedra, faces with six CuCu11Pd cuboctahedra, and faces with eight NCu6 octahedra. There are a spread of Cu–Cu bond distances ranging from 2.70–2.76 Å. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifth Cu site, Cu is bonded in a linear geometry to four Cu and two N atoms. Both Cu–N bond lengths are 1.93 Å. In the sixth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Cu–N bond length. In the seventh Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.90 Å. In the eighth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. There is one shorter (1.92 Å) and one longer (1.94 Å) Cu–N bond length. In the ninth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.93 Å. In the tenth Cu site, Cu is bonded in a linear geometry to four Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the eleventh Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the twelfth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to four Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four Cu atoms to form NCu4Pd2 octahedra that share corners with six NCu4Pd2 octahedra and faces with eight equivalent CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with eight equivalent CuCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu4Pd2 octahedra and faces with eight equivalent CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with eight equivalent CuCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu4Pd2 octahedra and faces with eight CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with eight CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu18S11 by Materials Project

Cu18S11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Cu+1.22+ sites. In the first Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.70 Å. In the second Cu+1.22+ site, Cu+1.22+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.64 Å. In the third Cu+1.22+ site, Cu+1.22+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. In the fourth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.57 Å. In the fifth Cu+1.22+ site, Cu+1.22+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.92 Å. In the sixth Cu+1.22+ site, Cu+1.22+ is bonded in a 1-coordinate geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.66 Å. In the seventh Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.48 Å. In the eighth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the ninth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.45 Å. In the tenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. In the eleventh Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.44 Å. In the twelfth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.44 Å. In the thirteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the fourteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.41–2.54 Å. In the fifteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. In the sixteenth Cu+1.22+ site, Cu+1.22+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. In the seventeenth Cu+1.22+ site, Cu+1.22+ is bonded in a 12-coordinate geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.57–2.62 Å. In the eighteenth Cu+1.22+ site, Cu+1.22+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.22+ atoms. In the second S2- site, S2- is bonded to four Cu+1.22+ atoms to form corner-sharing SCu4 trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.22+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.22+ atoms. In the sixth S2- site, S2- is bonded to four Cu+1.22+ atoms to form distorted corner-sharing SCu4 tetrahedra. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the eighth S2- site, S2- is bonded to four Cu+1.22+ atoms to form corner-sharing SCu4 tetrahedra. In the ninth S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.22+ atoms. In the tenth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.22+ atoms. In the eleventh S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.22+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4La13Cu17O35F16 by Materials Project

Sr4La13Cu17O35F16 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.79 Å) Sr–F bond lengths. In the second Sr site, Sr is bonded to ten O and two equivalent F atoms to form SrO10F2 cuboctahedra that share corners with eight SrO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.92 Å. Both Sr–F bond lengths are 2.71 Å. In the third Sr site, Sr is bonded to eight O and four F atoms to form distorted SrO8F4 cuboctahedra that share corners with four equivalent LaO8F4 cuboctahedra, corners with eight SrO8F4 cuboctahedra, a faceface with one LaO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. There are two shorter (2.62 Å) and two longer (3.02 Å) Sr–F bond lengths. In the fourth Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.83 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Sr–F bond lengths. There are thirteen inequivalent La sites. In the first La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, corners with eight LaO8F4 cuboctahedra, a faceface with one SrO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.00 Å. There are two shorter (2.56 Å) and two longer (2.95 Å) La–F bond lengths. In the second La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.84 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) La–F bond lengths. In the third La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.90 Å. There are two shorter (2.65 Å) and two longer (2.88 Å) La–F bond lengths. In the fourth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the fifth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.75–2.81 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) La–F bond lengths. In the sixth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the seventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the eighth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.80 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) La–F bond lengths. In the ninth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the tenth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.88 Å. There are two shorter (2.67 Å) and two longer (2.86 Å) La–F bond lengths. In the eleventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.83 Å. There are two shorter (2.73 Å) and two longer (2.82 Å) La–F bond lengths. In the twelfth La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with eight LaO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.98 Å. There are two shorter (2.58 Å) and two longer (2.94 Å) La–F bond lengths. In the thirteenth La site, La is bonded in a 12-coordinate geometry to ten O and two equivalent F atoms. There are a spread of La–O bond distances ranging from 2.47–3.16 Å. Both La–F bond lengths are 3.12 Å. There are seventeen 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 and faces with four equivalent SrO10F2 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.04 Å. In the second Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. Both Cu–F bond lengths are 1.97 Å. In the third Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.96 Å. In the fifth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cu–O bond distances ranging from 1.90–2.02 Å. Both Cu–F bond lengths are 1.98 Å. In the seventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the ninth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the tenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the eleventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the twelfth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the thirteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fifteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the sixteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the seventeenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu16I19 by Materials Project

(CuI2)2Cu14I15 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu14I15 sheet oriented in the (0, 0, 1) direction and two CuI2 sheets oriented in the (0, 0, 1) direction. In the Cu14I15 sheet, there are fourteen inequivalent Cu+1.19+ sites. In the first Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.73 Å. In the second Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.65 Å. In the third Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the fourth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the fifth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the sixth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the seventh Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the eighth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the ninth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the tenth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the eleventh Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.64 Å. In the twelfth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.64 Å. In the thirteenth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.56–2.65 Å. In the fourteenth Cu+1.19+ site, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.46–2.71 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.19+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.19+ atoms. In the third I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the fifth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the sixth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the seventh I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the eighth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the ninth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the thirteenth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the fourteenth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In the fifteenth I1- site, I1- is bonded to four Cu+1.19+ atoms to form corner-sharing ICu4 tetrahedra. In each CuI2 sheet, Cu+1.19+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.48–2.67 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.19+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu+1.19+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCu6 by Materials Project

ThCu6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.41 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.91–3.40 Å. There are twelve inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.25 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.21 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.80 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.79 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the ninth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. In the twelfth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU4(Cu4Pd)5 by Materials Project

U4Th(PdCu4)5 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.01 Å) and three longer (3.05 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.91–2.94 Å. In the second U site, U is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.07 Å) and one longer (3.08 Å) U–Pd bond lengths. There are three shorter (2.93 Å) and nine longer (2.94 Å) U–Cu bond lengths. In the third U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.03 Å) and three longer (3.06 Å) U–Pd bond lengths. There are nine shorter (2.93 Å) and three longer (2.94 Å) U–Cu bond lengths. In the fourth U site, U is bonded in a 1-coordinate geometry to four Pd and twelve Cu atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 2.92–2.94 Å. Th is bonded in a 12-coordinate geometry to four Pd and twelve Cu atoms. There are three shorter (3.09 Å) and one longer (3.14 Å) Th–Pd bond lengths. There are a spread of Th–Cu bond distances ranging from 2.94–3.00 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent U, one Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.84–2.96 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to one U, three equivalent Th, and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.93–3.03 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are six shorter (2.92 Å) and six longer (2.94 Å) Pd–Cu bond lengths. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four U and twelve Cu atoms. There are a spread of Pd–Cu bond distances ranging from 2.89–2.94 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.53 Å. In the second Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.52 Å. In the third Cu site, Cu is bonded to three U, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.53 Å. In the fourth Cu site, Cu is bonded to two equivalent U, one Th, three Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuThU2Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fifth Cu site, Cu is bonded to one U, two equivalent Th, three Pd, and six Cu atoms to form CuTh2UCu6Pd3 cuboctahedra that share corners with eighteen CuU3Cu6Pd3 cuboctahedra, edges with six CuThU2Cu6Pd3 cuboctahedra, and faces with eighteen CuU3Cu6Pd3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.57 Å. In the sixth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the seventh Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the eighth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra. In the ninth Cu site, Cu is bonded to three equivalent Th, three equivalent Pd, and six Cu atoms to form CuTh3Cu6Pd3 cuboctahedra that share corners with eighteen CuThU2Cu6Pd3 cuboctahedra, edges with six equivalent CuTh3Cu6Pd3 cuboctahedra, and faces with eighteen CuThU2Cu6Pd3 cuboctahedra. In the tenth Cu site, Cu is bonded to three equivalent U, three equivalent Pd, and six Cu atoms to form a mixture of corner, edge, and face-sharing CuU3Cu6Pd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al7Cu16H3 by Materials Project

Zr6Cu16Al7H3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to seven Cu, one Al, and two H atoms. There are a spread of Zr–Cu bond distances ranging from 2.91–2.95 Å. The Zr–Al bond length is 3.05 Å. There are one shorter (2.06 Å) and one longer (2.46 Å) Zr–H bond lengths. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to six Cu and two equivalent H atoms. There are four shorter (2.88 Å) and two longer (2.92 Å) Zr–Cu bond lengths. Both Zr–H bond lengths are 2.11 Å. In the third Zr site, Zr is bonded in a single-bond geometry to eight Cu and one H atom. There are six shorter (2.92 Å) and two longer (2.95 Å) Zr–Cu bond lengths. The Zr–H bond length is 2.13 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to three Zr, six Cu, and three Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.67–2.71 Å. All Cu–Al bond lengths are 2.45 Å. In the second Cu site, Cu is bonded in a 1-coordinate geometry to three Zr, six Cu, and four Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.63–2.88 Å. There are one shorter (2.49 Å) and three longer (2.65 Å) Cu–Al bond lengths. In the third Cu site, Cu is bonded in a 7-coordinate geometry to three Zr, six Cu, and four Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.64–2.87 Å. There are a spread of Cu–Al bond distances ranging from 2.48–2.65 Å. In the fourth Cu site, Cu is bonded in a 7-coordinate geometry to three Zr, six Cu, and four Al atoms. The Cu–Cu bond length is 2.69 Å. There are a spread of Cu–Al bond distances ranging from 2.49–2.64 Å. In the fifth Cu site, Cu is bonded in a 7-coordinate geometry to three Zr, six Cu, and four Al atoms. Both Cu–Cu bond lengths are 2.65 Å. There are a spread of Cu–Al bond distances ranging from 2.48–2.65 Å. In the sixth Cu site, Cu is bonded in a distorted single-bond geometry to five Cu, three Al, and one H atom. Both Cu–Cu bond lengths are 2.61 Å. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Al bond lengths. The Cu–H bond length is 1.79 Å. In the seventh Cu site, Cu is bonded in a 3-coordinate geometry to three Zr, six Cu, and three Al atoms. The Cu–Cu bond length is 2.69 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) Cu–Al bond lengths. In the eighth Cu site, Cu is bonded in a 3-coordinate geometry to three Zr, six Cu, and three Al atoms. The Cu–Cu bond length is 2.66 Å. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Cu atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Cu atoms. In the third Al site, Al is bonded to four equivalent Zr and eight Cu atoms to form distorted AlZr4Cu8 cuboctahedra that share corners with four equivalent HZr3Cu tetrahedra and edges with two equivalent HZr5 square pyramids. In the fourth Al site, Al is bonded in a body-centered cubic geometry to eight Cu atoms. There are two inequivalent H sites. In the first H site, H is bonded to five Zr atoms to form distorted HZr5 square pyramids that share edges with two equivalent AlZr4Cu8 cuboctahedra and edges with two equivalent HZr3Cu tetrahedra. In the second H site, H is bonded to three Zr and one Cu atom to form HZr3Cu tetrahedra that share corners with two equivalent AlZr4Cu8 cuboctahedra, a cornercorner with one HZr3Cu tetrahedra, and an edgeedge with one HZr5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuO6 by Materials Project

(BaCuO4)4(Ba2Cu2O9)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of seven hydrogen peroxide molecules; one Ba2Cu2O9 sheet oriented in the (0, 0, 1) direction; and one BaCuO4 sheet oriented in the (0, 0, 1) direction. In the Ba2Cu2O9 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.82 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.49 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.22 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.81 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.03 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.97 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.90 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. The O–O bond length is 1.38 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Cu atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the BaCuO4 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.95 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.25 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.76–1.92 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.83 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the ninth O site, O is bonded in a single-bond geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu13I15 by Materials Project

Cu2I3Cu11I12 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu11I12 sheet oriented in the (0, 0, 1) direction and one Cu2I3 sheet oriented in the (0, 0, 1) direction. In the Cu11I12 sheet, there are eleven inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.58–2.70 Å. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the third Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the fourth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the fifth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the sixth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the seventh Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the eighth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.63 Å. In the ninth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.63 Å. In the tenth Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.64 Å. In the eleventh Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.46–2.68 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.15+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.15+ atoms. In the third I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the fifth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the sixth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the seventh I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the eighth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the ninth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the Cu2I3 sheet, there are two inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.47–2.71 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.15+ atoms. In the second I1- site, I1- is bonded to four Cu+1.15+ atoms to form corner-sharing ICu4 tetrahedra. In the third I1- site, I1- is bonded in a single-bond geometry to one Cu+1.15+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu14I19 by Materials Project

Cu14I19 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Cu14I19 sheet oriented in the (0, 0, 1) direction. there are thirteen inequivalent Cu+1.36+ sites. In the first Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with six II12 cuboctahedra, corners with six equivalent CuI4 tetrahedra, and edges with three equivalent II12 cuboctahedra. There are a spread of Cu–I bond distances ranging from 2.48–2.66 Å. In the second Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three equivalent II12 cuboctahedra, corners with six equivalent CuI4 tetrahedra, and edges with three equivalent II12 cuboctahedra. There are a spread of Cu–I bond distances ranging from 2.49–2.66 Å. In the third Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.57–2.74 Å. In the fourth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.66 Å) Cu–I bond lengths. In the fifth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.64 Å) Cu–I bond lengths. In the sixth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.63 Å. In the seventh Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the eighth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the ninth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the tenth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. In the eleventh Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.62 Å. In the twelfth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.58–2.63 Å. In the thirteenth Cu+1.36+ site, Cu+1.36+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three equivalent II12 cuboctahedra and corners with nine CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.50–2.68 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.20 Å) and two longer (4.27 Å) I–I bond lengths. In the second I1- site, I1- is bonded to twelve I1- atoms to form II12 cuboctahedra that share corners with six equivalent II12 cuboctahedra, corners with six CuI4 tetrahedra, edges with six equivalent II12 cuboctahedra, edges with three equivalent CuI4 tetrahedra, and faces with six equivalent II12 cuboctahedra. There are a spread of I–I bond distances ranging from 4.17–4.24 Å. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ and three equivalent I1- atoms. In the fourth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.20 Å) and two longer (4.23 Å) I–I bond lengths. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ and three equivalent I1- atoms. There are one shorter (4.35 Å) and two longer (4.39 Å) I–I bond lengths. In the sixth I1- site, I1- is bonded to twelve I1- atoms to form II12 cuboctahedra that share corners with six equivalent II12 cuboctahedra, corners with six CuI4 tetrahedra, edges with six equivalent II12 cuboctahedra, edges with three equivalent CuI4 tetrahedra, and faces with six equivalent II12 cuboctahedra. There are four shorter (4.22 Å) and two longer (4.24 Å) I–I bond lengths. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Cu+1.36+ atom. In the eighth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.36+ atoms. In the ninth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the tenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the eleventh I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the twelfth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the thirteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the fourteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the fifteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the sixteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the seventeenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra. In the eighteenth I1- site, I1- is bonded to four Cu+1.36+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16Cu8O31 by Materials Project

La16Cu8O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.74 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.74 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.69 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.96 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the sixteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.79 Å. There are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.68 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 1.94–2.51 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.49 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.93–2.61 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+1.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+1.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the thirtieth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the thirty-first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3(CO3)3 by Materials Project

LiCu3(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. There are nine inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.40 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.55 Å. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.17 Å. In the fifth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the sixth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.23 Å. In the seventh Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.19 Å. In the eighth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.13 Å. In the ninth Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.26 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cu+1.67+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu+1.67+, and one C4+ atom. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.67+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cu+1.67+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one C4+ atom to form distorted OLi2CuC tetrahedra that share corners with six OLiCu2C tetrahedra and an edgeedge with one OLi2CuC tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCeCu12 by Materials Project

CeLaCu12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.37 Å. La is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.38 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.10 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent La, and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–3.09 Å. In the third Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with ten CuLaCe2Cu9 cuboctahedra, edges with four CuLa2CeCu9 cuboctahedra, and faces with ten CuLa2CeCu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.61 Å. In the fourth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with ten CuLa2CeCu9 cuboctahedra, edges with four CuLaCe2Cu9 cuboctahedra, and faces with ten CuLaCe2Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to one Ce, two equivalent La, and eight Cu atoms. There are two shorter (2.50 Å) and one longer (2.87 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded in a 3-coordinate geometry to two equivalent Ce, one La, and eight Cu atoms. There are two shorter (2.49 Å) and one longer (2.84 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.03 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Cu atoms. There are two shorter (2.45 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to two equivalent Ce, one La, and nine Cu atoms to form CuLaCe2Cu9 cuboctahedra that share corners with eleven CuLa2CeCu9 cuboctahedra, edges with five CuLa2CeCu9 cuboctahedra, and faces with nine CuLaCe2Cu9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.60 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to one Ce, two equivalent La, and nine Cu atoms to form CuLa2CeCu9 cuboctahedra that share corners with eleven CuLaCe2Cu9 cuboctahedra, edges with five CuLaCe2Cu9 cuboctahedra, and faces with nine CuLa2CeCu9 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.59 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗