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Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.17 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.97 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.98 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.23 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.16 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.92–2.75 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.91–2.72 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.72 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.17 Å. In the third Bi3+ site, Bi3+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.18 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.94 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.82 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.67 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.54 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.91 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.77 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.53 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.06 Å) and two longer (2.16 Å) Bi–O bond lengths. In the seventeenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.72 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.80 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.83 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Cu4F11 by Materials Project

Cu4Tl8F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 2.03–2.33 Å. In the second Cu site, Cu is bonded in a distorted T-shaped geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.46 Å. In the third Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–F bond length. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.22 Å. In the fifth Cu site, Cu is bonded in a distorted L-shaped geometry to one Tl and two F atoms. The Cu–Tl bond length is 2.99 Å. There are one shorter (2.04 Å) and one longer (2.28 Å) Cu–F bond lengths. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.50 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–F bond length. In the eighth Cu site, Cu is bonded in a linear geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.66 Å. There are sixteen inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.61 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.78 Å. In the third Tl site, Tl is bonded in a distorted L-shaped geometry to two F atoms. There are one shorter (2.46 Å) and one longer (2.66 Å) Tl–F bond lengths. In the fourth Tl site, Tl is bonded in a 1-coordinate geometry to one F atom. The Tl–F bond length is 2.54 Å. In the fifth Tl site, Tl is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.72 Å. In the sixth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.68–2.73 Å. In the seventh Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.41 Å) and one longer (2.70 Å) Tl–F bond lengths. In the eighth Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.64 Å. In the ninth Tl site, Tl is bonded in a 4-coordinate geometry to one Cu and three F atoms. There are a spread of Tl–F bond distances ranging from 2.73–2.79 Å. In the tenth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.55–2.68 Å. In the eleventh Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.52 Å. In the twelfth Tl site, Tl is bonded in a distorted trigonal non-coplanar geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.67 Å. In the thirteenth Tl site, Tl is bonded in a 1-coordinate geometry to five F atoms. There are a spread of Tl–F bond distances ranging from 2.61–2.76 Å. In the fourteenth Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.45 Å) and one longer (2.69 Å) Tl–F bond lengths. In the fifteenth Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.47 Å. In the sixteenth Tl site, Tl is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.63–2.74 Å. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Cu atoms. In the second F site, F is bonded in a 2-coordinate geometry to three Tl atoms. In the third F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the fifth F site, F is bonded in a single-bond geometry to one Cu atom. In the sixth F site, F is bonded in a 3-coordinate geometry to two Cu and one Tl atom. In the seventh F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighth F site, F is bonded in a single-bond geometry to one Cu and two equivalent Tl atoms. In the ninth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the tenth F site, F is bonded in a water-like geometry to two Tl atoms. In the eleventh F site, F is bonded in a distorted rectangular see-saw-like geometry to one Cu and three Tl atoms. In the twelfth F site, F is bonded in a 4-coordinate geometry to one Cu and three Tl atoms. In the thirteenth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the fourteenth F site, F is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fifteenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the seventeenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Cu and one Tl atom. In the nineteenth F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the twentieth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the twenty-first F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the twenty-second F site, F is bonded in a 2-coordinate geometry to one Cu and two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn11Cu7O24 by Materials Project

Mn11Cu7O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the second Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the sixth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.16 Å. In the seventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the eighth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.18 Å. In the ninth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the tenth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. There are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the third Cu+1.57+ site, Cu+1.57+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.14 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Cu–O bond lengths. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the sixth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the tenth O2- site, O2- is bonded to two Mn+3.36+ and two Cu+1.57+ atoms to form distorted corner-sharing OMn2Cu2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the fifteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twentieth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlCu5 by Materials Project

YbCu5Al crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb is bonded to twelve Cu atoms to form a mixture of distorted edge and face-sharing YbCu12 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.99 Å) Yb–Cu bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.65 Å. Both Cu–Al bond lengths are 2.61 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.65 Å. Both Cu–Al bond lengths are 2.61 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.61 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.61 Å. In the fifth Cu site, Cu is bonded in a distorted linear geometry to eight Cu and two equivalent Al atoms. Both Cu–Cu bond lengths are 2.61 Å. Both Cu–Al bond lengths are 2.44 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. Both Cu–Cu bond lengths are 2.45 Å. Both Cu–Al bond lengths are 2.61 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. The Cu–Cu bond length is 2.45 Å. Both Cu–Al bond lengths are 2.61 Å. Al is bonded in a 10-coordinate geometry to ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu4 by Materials Project

LaCu4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to sixteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.43 Å. In the second La site, La is bonded in a 6-coordinate geometry to fourteen Cu atoms. There are a spread of La–Cu bond distances ranging from 3.01–3.29 Å. In the third La site, La is bonded in a 8-coordinate geometry to sixteen Cu atoms. There are a spread of La–Cu bond distances ranging from 3.06–3.30 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to sixteen Cu atoms. There are a spread of La–Cu bond distances ranging from 3.02–3.31 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four La and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.78 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four La and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.69 Å. In the third Cu site, Cu is bonded to four La and eight Cu atoms to form a mixture of edge, face, and corner-sharing CuLa4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.68 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to four La and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.87 Å. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to five La and six Cu atoms. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to four La and six Cu atoms. There are two shorter (2.51 Å) and one longer (2.78 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to two La and ten Cu atoms to form a mixture of face and corner-sharing CuLa2Cu10 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the eighth Cu site, Cu is bonded to four La and eight Cu atoms to form a mixture of edge, face, and corner-sharing CuLa4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Cu13O72 by Materials Project

Ta24Cu13O72 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fifth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the sixth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.03 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.00 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.99 Å. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.02 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.01 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.01 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.94 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.89 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.95 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.69 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.57 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.68 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (3.02 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.92 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.85 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.72 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.05 Å. In the tenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.43 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.84 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.17 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.46 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.59 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.17 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.58 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.49 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.70 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.76 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa14(Cu3O14)2 by Materials Project

LiLa14(Cu3O14)2 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.92–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.92–2.40 Å. There are fourteen inequivalent La3+ sites. In the first 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 2.37–3.01 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 2.33–3.01 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 2.35–3.02 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 2.31–3.01 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 2.32–2.96 Å. In the sixth 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 2.34–3.06 Å. In the seventh 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 2.31–3.02 Å. In the eighth 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 2.35–3.02 Å. In the ninth 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 2.30–3.02 Å. In the tenth 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 2.37–3.01 Å. In the eleventh 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 2.32–3.00 Å. In the twelfth 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 2.33–2.96 Å. In the thirteenth 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 2.32–3.02 Å. In the fourteenth 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 2.34–3.07 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.87–2.45 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the tenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-first O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sr2CoCu7O20 by Materials Project

Ba6Sr2CoCu7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.07 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 2.70–3.18 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 2.72–3.16 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 2.73–3.11 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 2.71–2.95 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 2.70–3.13 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 2.67–3.12 Å. In the eighth 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 2.73–3.08 Å. In the ninth 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 2.72–3.24 Å. In the tenth 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 2.71–3.10 Å. In the eleventh 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 2.69–3.36 Å. In the twelfth 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 2.71–3.02 Å. In the thirteenth 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 2.70–3.06 Å. In the fourteenth 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 2.71–2.99 Å. In the fifteenth 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 2.68–3.22 Å. In the sixteenth 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 2.69–3.03 Å. In the seventeenth 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 2.71–3.12 Å. In the eighteenth 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 2.68–3.30 Å. In the nineteenth 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 2.71–3.04 Å. In the twentieth 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 2.70–3.06 Å. In the twenty-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 2.72–3.10 Å. In the twenty-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 2.70–3.08 Å. In the twenty-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 2.71–2.97 Å. In the twenty-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 2.69–3.36 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.11 Å. In the second 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 2.57–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth 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 2.56–3.25 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.04 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. In the eighth 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 2.54–3.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.60 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.84–2.41 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.83–2.40 Å. In the fourth Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.80–2.07 Å. There are twenty-eight inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Cu–O bond distances ranging from 2.00–2.44 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. In the third Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the fourth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the fifth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.14 Å. In the sixth Cu+2.86+ site, Cu+2.86+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Cu–O bond distances ranging from 1.93–2.31 Å. In the seventh Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the eighth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 2.04–2.31 Å. In the ninth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.33 Å. In the tenth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 2.02–2.25 Å. In the eleventh Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. In the twelfth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Cu–O bond distances ranging from 2.00–2.33 Å. In the thirteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra and corners with two CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–O bond distances ranging from 1.81–1.89 Å. In the fourteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. In the fifteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahe

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 eight inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with two equivalent CuSn4Pd8 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu3Sn4Pd5 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are two shorter (2.85 Å) and two longer (2.87 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded to four equivalent Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with six PdCu4Sn4Pd4 cuboctahedra, corners with six equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. There are two shorter (2.73 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded to five Pd, three Cu, and four Sn atoms to form distorted PdCu3Sn4Pd5 cuboctahedra that share corners with three equivalent CuCu2Sn4Pd6 cuboctahedra, corners with nine PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu4Sn4Pd4 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are one shorter (2.93 Å) and two longer (2.95 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.79–2.90 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded to four Pd, four equivalent Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with four CuSn4Pd8 cuboctahedra, corners with eight PdCu3Sn4Pd5 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with five CuSn4Pd8 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.86 Å) Pd–Pd bond lengths. All Pd–Cu bond lengths are 2.77 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share a cornercorner with one CuCu2Sn4Pd6 cuboctahedra, corners with eleven PdCu4Sn4Pd4 cuboctahedra, edges with six CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with ten PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Cu bond distances ranging from 2.81–2.85 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded to four Pd, four equivalent Cu, and four Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with two equivalent CuCu2Sn4Pd6 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.80 Å. All Pd–Cu bond lengths are 2.86 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded to five Pd, three Cu, and four Sn atoms to form distorted PdCu3Sn4Pd5 cuboctahedra that share corners with five PdCu4Sn4Pd4 cuboctahedra, corners with seven CuSn4Pd8 cuboctahedra, edges with four CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with five CuSn4Pd8 cuboctahedra, and faces with nine PdCu3Sn4Pd5 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. There are two shorter (2.76 Å) and one longer (2.83 Å) Pd–Cu bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded to four Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with three equivalent CuSn4Pd8 cuboctahedra, corners with nine PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.68–2.94 Å. There are six 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 CuSn4Pd8 cuboctahedra, corners with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu3Pd9 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent PdCu3Sn4Pd5 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu3Pd9 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.87 Å. In the third Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with six PdCu4Sn4Pd4 cuboctahedra, corners with six CuSn4Pd8 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu3Sn4Pd5 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.90 Å. In the fourth Cu site, Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with six equivalent PdCu3Sn4Pd5 cuboctahedra, corners with six CuSn4Pd8 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu8Pd4 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu3Sn4Pd5 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are two shorter (2.80 Å) and two longer (2.89 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form CuCu2Sn4Pd6 cuboctahedra that share corners with two equivalent CuCu2Sn4Pd6 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four SnCu8Pd4 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu3Sn4Pd5 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded to eight Pd and four Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with five equivalent CuSn4Pd8 cuboctahedra, corners with seven PdCu4Sn4Pd4 cuboctahedra, edges with six CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with ten PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are a spread of Cu–Sn bond distances ranging from 2.80–2.86 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the second Sn site, Sn is bonded to nine Pd and three Cu atoms to form SnCu3Pd9 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with ten CuSn4Pd8 cuboctahedra, edges with fourteen PdCu4Sn4Pd4 cuboctahedra, faces with three CuSn4Pd8 cuboctahedra, faces with six SnCu3Pd9 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. In the third Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the fourth Sn site, Sn is bonded to four equivalent Pd and eight Cu atoms to form SnCu8Pd4 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with twenty-four PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent PdCu4Sn4Pd4 cuboctahedra, faces with six SnCu8Pd4 cuboctahedra, and faces with eight CuCu2Sn4Pd6 cuboctahedra. In the fifth Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu8Pd4 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six SnCu3Pd9 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the sixth Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight CuCu2Sn4Pd6 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd8Cu7P30 by Materials Project

Cu7Cd8P30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.43+ sites. In the first Cu+1.43+ site, Cu+1.43+ is bonded to four P+0.87- atoms to form CuP4 tetrahedra that share corners with twelve PCdCuP2 tetrahedra. There are two shorter (2.33 Å) and two longer (2.34 Å) Cu–P bond lengths. In the second Cu+1.43+ site, Cu+1.43+ is bonded to four P+0.87- atoms to form CuP4 tetrahedra that share corners with twelve PCdCuP2 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) Cu–P bond lengths. In the third Cu+1.43+ site, Cu+1.43+ is bonded to four P+0.87- atoms to form CuP4 tetrahedra that share corners with twelve PCdCuP2 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Cu–P bond lengths. In the fourth Cu+1.43+ site, Cu+1.43+ is bonded in a trigonal non-coplanar geometry to three P+0.87- atoms. There are two shorter (2.30 Å) and one longer (2.33 Å) Cu–P bond lengths. In the fifth Cu+1.43+ site, Cu+1.43+ is bonded in a trigonal non-coplanar geometry to three P+0.87- atoms. All Cu–P bond lengths are 2.32 Å. In the sixth Cu+1.43+ site, Cu+1.43+ is bonded in a trigonal non-coplanar geometry to three P+0.87- atoms. All Cu–P bond lengths are 2.32 Å. In the seventh Cu+1.43+ site, Cu+1.43+ is bonded in a trigonal non-coplanar geometry to three P+0.87- atoms. There are a spread of Cu–P bond distances ranging from 2.28–2.31 Å. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.66 Å. In the second Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.66 Å. In the third Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.67 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.65 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.65 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are one shorter (2.54 Å) and two longer (2.66 Å) Cd–P bond lengths. In the seventh Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are two shorter (2.56 Å) and one longer (2.65 Å) Cd–P bond lengths. In the eighth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.65 Å. There are thirty inequivalent P+0.87- sites. In the first P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.19–2.22 Å. In the second P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.19–2.22 Å. In the third P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.22 Å) P–P bond lengths. In the fourth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.20–2.22 Å. In the fifth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.19–2.22 Å. In the sixth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.22 Å) P–P bond lengths. In the seventh P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.22 Å) P–P bond lengths. In the eighth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are two shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the ninth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.22 Å) P–P bond lengths. In the tenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.20 Å) P–P bond lengths. In the eleventh P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.20 Å) P–P bond lengths. In the twelfth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.20 Å) P–P bond lengths. In the thirteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the fourteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the fifteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the sixteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the seventeenth P+0.87- site, P+0.87- is bonded to two Cu+1.43+ and two P+0.87- atoms to form PCu2P2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the eighteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the nineteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCd2P2 tetrahedra. In the twentieth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-first P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-second P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-third P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form distorted PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-fourth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-fifth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form distorted PCdCuP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCd2P2 tetrahedra. In the twenty-sixth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-seventh P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-eighth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-ninth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the thirtieth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Cu7O16 by Materials Project

Y4Cu7O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.47 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.50 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. There are nine inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.89 Å) Cu–O bond length. In the third Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. In the fourth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.92 Å. In the fifth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the sixth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.91 Å. In the seventh Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. In the eighth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the ninth Cu+2.86+ site, Cu+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Cu–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the second O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the sixth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the eighth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the ninth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the tenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of corner and edge-sharing OY2Cu2 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Cu+2.86+ atom. In the sixteenth O2- site, O2- is bonded to two Y3+ and two Cu+2.86+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Cu8O19 by Materials Project

Ba8Cu8O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.71–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.09 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 2.77–2.98 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 2.69–2.99 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 2.78–3.26 Å. In the sixth Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with four CuO5 square pyramids, a cornercorner with one CuO4 tetrahedra, an edgeedge with one CuO5 square pyramid, an edgeedge with one CuO4 tetrahedra, and a faceface with one CuO5 square pyramid. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the seventh 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 2.70–2.92 Å. In the eighth 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 2.78–3.07 Å. There are eight inequivalent Cu+2.75+ sites. In the first Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, an edgeedge with one CuO5 square pyramid, and a faceface with one BaO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.83–2.22 Å. In the second Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BaO8 hexagonal bipyramid, corners with three CuO5 square pyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.84–2.16 Å. In the third Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent BaO8 hexagonal bipyramids and corners with three CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.84–2.20 Å. In the fourth Cu+2.75+ site, Cu+2.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.93 Å. In the fifth Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BaO8 hexagonal bipyramid, corners with three CuO5 square pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.18 Å. In the sixth Cu+2.75+ site, Cu+2.75+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with two equivalent CuO5 square pyramids, an edgeedge with one BaO8 hexagonal bipyramid, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the seventh Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with two equivalent CuO4 tetrahedra, an edgeedge with one BaO8 hexagonal bipyramid, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.19 Å. In the eighth Cu+2.75+ site, Cu+2.75+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.85–2.17 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Cu+2.75+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.75+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Cu+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.75+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Cu+2.75+ atoms. In the nineteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.75+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In9Cu11 by Materials Project

Cu11In9 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six In atoms. There are two shorter (2.60 Å) and two longer (2.83 Å) Cu–Cu bond lengths. There are four shorter (2.70 Å) and two longer (2.74 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six In atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Cu–Cu bond lengths. There are four shorter (2.68 Å) and two longer (2.82 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven In atoms. There are one shorter (2.75 Å) and two longer (2.80 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.62–2.97 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are one shorter (2.48 Å) and three longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.69–2.94 Å. In the fifth Cu site, Cu is bonded in a 5-coordinate geometry to six Cu and five In atoms. Both Cu–Cu bond lengths are 2.78 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.74 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven In atoms. There are a spread of Cu–In bond distances ranging from 2.72–2.89 Å. In the seventh Cu site, Cu is bonded to six Cu and six In atoms to form face-sharing CuIn6Cu6 cuboctahedra. There are two shorter (2.96 Å) and four longer (3.01 Å) Cu–In bond lengths. There are five inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to eight Cu and two equivalent In atoms. Both In–In bond lengths are 3.14 Å. In the second In site, In is bonded in a 6-coordinate geometry to six Cu and two equivalent In atoms. In the third In site, In is bonded in a 7-coordinate geometry to eight Cu atoms. In the fourth In site, In is bonded in a 9-coordinate geometry to nine Cu atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Pr2Y3(Cu3O7)5 by Materials Project

Ba10Pr2Y3(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five 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 2.78–3.05 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 2.78–3.06 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 2.78–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Y–O bond lengths. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.29 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.21 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.22 Å. In the sixth Cu+2.20+ site, Cu+2.20+ 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 seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Cu–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-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+2.20+ atoms to form a mixture of distorted corner, edge, and face-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+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the thirteenth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Cu17AgP6 by Materials Project

Ba3AgCu17P6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Cu and eight P atoms. There are four shorter (3.43 Å) and four longer (3.54 Å) Ba–Cu bond lengths. There are four shorter (3.41 Å) and four longer (3.42 Å) Ba–P bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Cu and eight P atoms. There are two shorter (3.44 Å) and six longer (3.54 Å) Ba–Cu bond lengths. There are a spread of Ba–P bond distances ranging from 3.40–3.43 Å. Ag is bonded to twelve Cu atoms to form distorted corner-sharing AgCu12 cuboctahedra. There are a spread of Ag–Cu bond distances ranging from 2.65–2.94 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two Ba, four Cu, and two P atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.54 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Cu–P bond lengths. In the second Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two Ba, one Ag, three Cu, and two P atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.60 Å. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–P bond lengths. In the third Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Ag, three Cu, and two P atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.30 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to one Ag, eleven Cu, and two P atoms. There are one shorter (2.87 Å) and two longer (2.89 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.58 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ag, ten Cu, and two equivalent P atoms. Both Cu–Cu bond lengths are 2.92 Å. Both Cu–P bond lengths are 2.58 Å. In the sixth Cu site, Cu is bonded in a distorted body-centered cubic geometry to twelve Cu atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10CaY4(Cu3O7)5 by Materials Project

Ba10CaY4(Cu3O7)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.04 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 2.76–3.02 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.49 Å) Ca–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.43 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.42 Å. There are eight inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.33 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.32 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. In the seventh Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.96 Å. In the eighth Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.96 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.40+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Y3+, and two Cu+2.40+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.40+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.40+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Y3+, and two Cu+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.40+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ca2+, one Y3+, and two Cu+2.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Cu+2.40+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Cu+2.40+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one Y3+, and two Cu+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Cu13(O13F2)2 by Materials Project

V4Cu13(O13F2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of V–O bond distances ranging from 1.65–1.86 Å. There are eight inequivalent Cu+2.77+ sites. In the first Cu+2.77+ site, Cu+2.77+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.50 Å. In the second Cu+2.77+ site, Cu+2.77+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.58 Å. In the third Cu+2.77+ site, Cu+2.77+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.39 Å. In the fourth Cu+2.77+ site, Cu+2.77+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. In the fifth Cu+2.77+ site, Cu+2.77+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. In the sixth Cu+2.77+ site, Cu+2.77+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. There are one shorter (1.87 Å) and one longer (2.42 Å) Cu–F bond lengths. In the seventh Cu+2.77+ site, Cu+2.77+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.97 Å. There are one shorter (2.39 Å) and one longer (2.51 Å) Cu–F bond lengths. In the eighth Cu+2.77+ site, Cu+2.77+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent F1- atoms. There are two shorter (1.82 Å) and two longer (2.52 Å) Cu–O bond lengths. Both Cu–F bond lengths are 1.82 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu+2.77+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu+2.77+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and two Cu+2.77+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu+2.77+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu+2.77+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and three Cu+2.77+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu+2.77+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu+2.77+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.77+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.77+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.77+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.77+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.77+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cu+2.77+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Cu+2.77+ atoms.

36 MATERIALS SCIENCE↗