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

Materials Data on Cu4Pd by Materials Project

Cu4Pd crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Pd is bonded to one Pd and eleven Cu atoms to form distorted PdCu11Pd cuboctahedra that share corners with five equivalent PdCu11Pd cuboctahedra, corners with seven CuCu10Pd2 cuboctahedra, edges with four equivalent PdCu11Pd cuboctahedra, edges with twenty CuCu10Pd2 cuboctahedra, faces with two equivalent PdCu11Pd cuboctahedra, and faces with sixteen CuCu10Pd2 cuboctahedra. The Pd–Pd bond length is 2.73 Å. There are a spread of Pd–Cu bond distances ranging from 2.57–2.67 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Pd and ten Cu atoms to form CuCu10Pd2 cuboctahedra that share corners with six equivalent PdCu11Pd cuboctahedra, corners with six equivalent CuCu10Pd2 cuboctahedra, edges with four equivalent PdCu11Pd cuboctahedra, edges with twenty CuCu9Pd3 cuboctahedra, faces with four equivalent PdCu11Pd cuboctahedra, and faces with fourteen CuCu10Pd2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–2.60 Å. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form distorted CuCu8Pd4 cuboctahedra that share corners with twelve equivalent CuCu9Pd3 cuboctahedra, edges with four equivalent PdCu11Pd cuboctahedra, edges with twenty CuCu9Pd3 cuboctahedra, faces with four equivalent PdCu11Pd cuboctahedra, and faces with fourteen CuCu9Pd3 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.67 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded to two equivalent Pd and ten Cu atoms to form CuCu10Pd2 cuboctahedra that share corners with four equivalent PdCu11Pd cuboctahedra, corners with eight CuCu10Pd2 cuboctahedra, edges with two equivalent PdCu11Pd cuboctahedra, edges with twenty-two CuCu10Pd2 cuboctahedra, faces with six equivalent PdCu11Pd cuboctahedra, and faces with twelve CuCu10Pd2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.62 Å. In the fourth Cu site, Cu is bonded to three equivalent Pd and nine Cu atoms to form distorted CuCu9Pd3 cuboctahedra that share corners with twelve CuCu9Pd3 cuboctahedra, edges with seven equivalent PdCu11Pd cuboctahedra, edges with seventeen CuCu10Pd2 cuboctahedra, faces with three equivalent PdCu11Pd cuboctahedra, and faces with fifteen CuCu10Pd2 cuboctahedra. There are two shorter (2.61 Å) and one longer (2.66 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Si2S7 by Materials Project

Cu5Si2S7 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the fourth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. In the fifth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.25 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.23 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to two Cu+1.20+ and two Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the fourth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the fifth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the sixth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the seventh S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7Te4 by Materials Project

Cu7Te4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three equivalent Te2- atoms. All Cu–Te bond lengths are 2.49 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.82 Å) and three longer (3.07 Å) Cu–Te bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to five Te2- atoms to form distorted CuTe5 trigonal bipyramids that share corners with two equivalent CuTe5 trigonal bipyramids, corners with four equivalent CuTe4 trigonal pyramids, edges with two equivalent CuTe5 trigonal bipyramids, and a faceface with one CuTe4 trigonal pyramid. There are a spread of Cu–Te bond distances ranging from 2.73–2.80 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.80–2.89 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to four Te2- atoms to form distorted CuTe4 trigonal pyramids that share corners with four equivalent CuTe5 trigonal bipyramids, corners with two equivalent CuTe4 trigonal pyramids, edges with two equivalent CuTe4 trigonal pyramids, and a faceface with one CuTe5 trigonal bipyramid. There are a spread of Cu–Te bond distances ranging from 2.59–3.08 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.76–3.02 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Cu+1.14+ atoms. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg8Cu5 by Materials Project

Y5Cu5Mg8 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Y and four Cu atoms. Both Mg–Y bond lengths are 3.33 Å. There are a spread of Mg–Cu bond distances ranging from 2.74–2.87 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.72 Å. In the third Mg site, Mg is bonded in a distorted L-shaped geometry to two Cu atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Y and four Cu atoms to form distorted edge-sharing MgY2Cu4 tetrahedra. Both Mg–Y bond lengths are 3.20 Å. There are two shorter (2.68 Å) and two longer (2.82 Å) Mg–Cu bond lengths. In the fifth Mg site, Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.96–3.03 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to six Mg and five Cu atoms. There are four shorter (3.07 Å) and one longer (3.11 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to three Mg and six Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Bi5PbS11 by Materials Project

Cu4PbBi5S11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.26 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. In the third Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent PbS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–76°. There are a spread of Cu–S bond distances ranging from 2.28–2.47 Å. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS5 square pyramids and corners with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent PbS6 octahedra. There are four shorter (2.88 Å) and two longer (2.89 Å) Pb–S bond lengths. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.89 Å) and two longer (2.91 Å) Pb–S bond lengths. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–S bond distances ranging from 2.70–3.10 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.39 Å. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.62–3.05 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.43 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.58–3.50 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu+1.25+, one Pb2+, and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi3Pb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.25+ and three Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu+1.25+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Cu+1.25+ and four Bi3+ atoms. In the sixth S2- site, S2- is bonded to one Cu+1.25+, two equivalent Pb2+, and three Bi3+ atoms to form distorted SCuBi3Pb2 octahedra that share corners with three SCu2Bi3Pb octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, edges with seven SCu2Bi3Pb octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Cu+1.25+ and four Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu+1.25+, one Pb2+, and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded to two Cu+1.25+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 trigonal pyramids. In the tenth S2- site, S2- is bonded to two Cu+1.25+ and two equivalent Bi3+ atoms to form SCu2Bi2 trigonal pyramids that share corners with two equivalent SCuBi3Pb2 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, an edgeedge with one SCuBi3Pb2 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 15°. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cu+1.25+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3(Cu2O5)2 by Materials Project

SrLa3(Cu2O5)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.92 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.92 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.91 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.89 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.20 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two La3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded to four La3+ and two Cu+2.25+ atoms to form distorted edge-sharing OLa4Cu2 octahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two Cu+2.25+ atoms to form distorted edge-sharing OSr2La2Cu2 octahedra. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4SO10 by Materials Project

Cu4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.79–2.43 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Cu–O bond distances ranging from 1.80–2.45 Å. In the fourth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cu and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cu and one S atom. In the eighth O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the tenth O site, O is bonded in a water-like geometry to two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Gd4(Cu4O9)3 by Materials Project

Ba8Gd4(Cu4O9)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.01 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 2.77–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.46 Å. In the third Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.46 Å. There are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.42 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.88 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Gd3+, and two Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Gd3+, and two Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.17+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdCu4Sn4Pd4 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.94 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdSn4Pd8 cuboctahedra, edges with eight CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Pd–Pd bond lengths. There are two shorter (2.80 Å) and two longer (2.85 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. Both Pd–Pd bond lengths are 2.97 Å. Both Pd–Cu bond lengths are 2.78 Å. All Pd–Sn bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu2Sn4Pd6 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight CuSn4Pd8 cuboctahedra. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.84 Å. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu2Sn4Pd6 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdSn4Pd8 cuboctahedra. All Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra. All Cu–Cu bond lengths are 2.81 Å. All Cu–Sn bond lengths are 2.84 Å. In the third Cu site, Cu is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.84 Å. Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdSn4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Y3Fe(Cu4O11)2 by Materials Project

Sr6Y3Fe(Cu4O11)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.39 Å) and two longer (2.41 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.41 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.90 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two equivalent Y3+, and two equivalent Cu+2.50+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.50+ atoms to form distorted OSr4Cu2 octahedra that share corners with seven OSr4FeCu octahedra, edges with four OSr4Cu2 octahedra, and a faceface with one OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the eighth O2- site, O2- is bonded to four Sr2+, one Fe3+, and one Cu+2.50+ atom to form distorted OSr4FeCu octahedra that share corners with nine OSr4FeCu octahedra, edges with four OSr4Cu2 octahedra, and faces with two equivalent OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+, one Fe3+, and one Cu+2.50+ atom to form distorted OSr4FeCu octahedra that share corners with nine OSr4FeCu octahedra, edges with two equivalent OSr4FeCu octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuGe by Materials Project

CaCuGe crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 2.95–3.23 Å. There are a spread of Ca–Ge bond distances ranging from 3.00–3.25 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.14–3.27 Å. There are a spread of Ca–Ge bond distances ranging from 3.00–3.11 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.04–3.11 Å. There are a spread of Ca–Ge bond distances ranging from 3.12–3.27 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Ge atoms. The Cu–Cu bond length is 2.97 Å. There are two shorter (2.51 Å) and one longer (2.54 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three equivalent Ge atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.53–2.85 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Cu, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Cu23 by Materials Project

Yb6Cu23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Yb–Cu bond distances ranging from 2.84–3.04 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Yb and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.61 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.55 Å. In the third Cu site, Cu is bonded to four equivalent Yb and eight Cu atoms to form a mixture of corner and face-sharing CuYb4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Yb and ten Cu atoms. All Cu–Cu bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCuGe by Materials Project

EuCuGe crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Eu–Cu bond distances ranging from 3.08–3.33 Å. There are a spread of Eu–Ge bond distances ranging from 3.13–3.35 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Eu–Cu bond distances ranging from 3.27–3.36 Å. There are a spread of Eu–Ge bond distances ranging from 3.10–3.22 Å. In the third Eu site, Eu is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Eu–Cu bond distances ranging from 3.13–3.18 Å. There are a spread of Eu–Ge bond distances ranging from 3.20–3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Eu, one Cu, and three Ge atoms. The Cu–Cu bond length is 3.11 Å. There are a spread of Cu–Ge bond distances ranging from 2.56–2.60 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Eu, one Cu, and three equivalent Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.59–2.65 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Eu and four Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.61–2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Eu, three Cu, and one Ge atom. The Ge–Ge bond length is 2.85 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Eu, three equivalent Cu, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Eu and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GaCu3)2 by Materials Project

U(Cu3Ga)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to fifteen Cu and four Ga atoms. There are a spread of U–Cu bond distances ranging from 3.01–3.26 Å. There are one shorter (3.42 Å) and three longer (3.44 Å) U–Ga bond lengths. In the second U site, U is bonded in a 9-coordinate geometry to fifteen Cu and three equivalent Ga atoms. There are a spread of U–Cu bond distances ranging from 3.02–3.35 Å. All U–Ga bond lengths are 3.29 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to two U, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.66 Å. There are a spread of Cu–Ga bond distances ranging from 2.44–2.77 Å. In the second Cu site, Cu is bonded to three U, six Cu, and three Ga atoms to form a mixture of edge, corner, and face-sharing CuU3Ga3Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.49 Å. There are two shorter (2.61 Å) and one longer (2.89 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three U, six Cu, and two equivalent Ga atoms. Both Cu–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two U, eight Cu, and one Ga atom. The Ga–Ga bond length is 2.95 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one U, nine Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4SO10 by Materials Project

Cu4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.80–2.34 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Cu–O bond distances ranging from 1.80–2.35 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Cu–O bond distances ranging from 1.88–2.41 Å. In the fourth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a water-like geometry to two Cu atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cu and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cu and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the tenth O site, O is bonded in a trigonal planar geometry to three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Cu23 by Materials Project

Lu6Cu23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Lu–Cu bond distances ranging from 2.86–3.02 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Lu and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–2.63 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.51 Å. In the third Cu site, Cu is bonded to four equivalent Lu and eight Cu atoms to form a mixture of corner and face-sharing CuLu4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.61 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Lu and ten Cu atoms. All Cu–Cu bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La5Tl2(Cu2O9)2 by Materials Project

Ba3La5Tl2(Cu2O9)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.98 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.80 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.93–2.47 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.47 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.93–2.68 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Tl–O bond distances ranging from 2.10–2.73 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Tl–O bond distances ranging from 2.10–2.73 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, one Cu+2.25+, and one Tl3+ atom to form distorted OBa2La2TlCu octahedra that share corners with five OLa5Cu octahedra and edges with four OBaLaTl4 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Cu+2.25+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu+2.25+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu+2.25+, and one Tl3+ atom. In the fifth O2- site, O2- is bonded to five La3+ and one Cu+2.25+ atom to form a mixture of distorted edge and corner-sharing OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the sixth O2- site, O2- is bonded to five La3+ and one Cu+2.25+ atom to form a mixture of distorted edge and corner-sharing OLa5Cu octahedra. The corner-sharing octahedral tilt angles are 23°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.25+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.25+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three La3+, and two Cu+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Cu+2.25+ atoms. In the eleventh O2- site, O2- is bonded to one Ba2+, one La3+, and four Tl3+ atoms to form distorted OBaLaTl4 octahedra that share corners with four equivalent OBaLaTl4 octahedra and edges with six OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 13°. In the twelfth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form OBa2Tl4 octahedra that share corners with four equivalent OBa2Tl4 octahedra and edges with six OBaLaTl4 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Y4(Cu4O9)3 by Materials Project

Ba8Y4(Cu4O9)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.02 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 2.77–3.07 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 2.77–3.07 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗