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DOE OSTI2020

Materials Data on Cu8O7 by Materials Project

Cu8O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.95 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.30 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.04 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.04 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the seventh O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2OF2 by Materials Project

Cu2OF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two O2- and three F1- atoms to form distorted CuO2F3 trigonal bipyramids that share corners with four CuO3F3 octahedra, an edgeedge with one CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–62°. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to three O2- and three F1- atoms to form distorted CuO3F3 octahedra that share corners with two CuO2F4 octahedra, a cornercorner with one CuO2F3 trigonal bipyramid, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Cu–O bond distances ranging from 1.91–2.20 Å. There are a spread of Cu–F bond distances ranging from 2.03–2.49 Å. In the third Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form CuO2F4 octahedra that share a cornercorner with one CuO2F3 trigonal bipyramid, edges with two CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. There is one shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.11–2.18 Å. In the fourth Cu2+ site, Cu2+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share a cornercorner with one CuO2F4 octahedra, a cornercorner with one CuO2F4 pentagonal pyramid, a cornercorner with one CuO2F3 trigonal bipyramid, and an edgeedge with one CuO2F4 octahedra. The corner-sharing octahedral tilt angles are 43°. The Cu–O bond length is 1.91 Å. There are a spread of Cu–F bond distances ranging from 2.08–2.26 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.99 Å. There are a spread of Cu–F bond distances ranging from 2.10–2.51 Å. In the sixth Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form distorted CuO2F4 pentagonal pyramids that share corners with two CuOF5 octahedra, edges with four CuO3F3 octahedra, and an edgeedge with one CuO2F3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.97 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.09–2.24 Å. In the seventh Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with three CuO3F3 octahedra, a cornercorner with one CuO2F3 trigonal bipyramid, edges with two CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–64°. There is one shorter (1.96 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.36 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.45 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.18 Å. In the ninth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.88 Å) and one longer (2.01 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.01–2.38 Å. In the tenth Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with three CuO3F3 octahedra, edges with two CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–64°. There is one shorter (1.94 Å) and one longer (2.01 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.44 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.45 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.95 Å) and one longer (1.97 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.95–2.36 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.96–2.62 Å. In the fourteenth Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form CuO2F4 octahedra that share a cornercorner with one CuO2F4 octahedra, a cornercorner with one CuO2F4 pentagonal pyramid, an edgeedge with one CuO2F4 octahedra, and an edgeedge with one CuO2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.00–2.26 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.51 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.90 Å) and one longer (2.56 Å) Cu–O bond lengths. There are a spread of Cu–F bond distances ranging from 2.01–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share corners with four OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, and an edgeedge with one FCu4 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Cu2+ atoms. In the third O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with three FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the sixth O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, and an edgeedge with one FCu4 trigonal pyramid. In the seventh O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share corners with two OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Cu2+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the fourth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with two OCu4 tetrahedra, a cornercorner with one FCu4 trigonal pyramid, edges with three OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the eighth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with four OCu4 tetrahedra, corners with three FCu4 trigonal pyramids, and an edgeedge with one OCu4 tetrahedra. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the fourteenth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with five OCu4 tetrahedra, a cornercorner with one FCu4 trigonal pyramid, an edgeedge with one OCu4 tetrahedra, and edges with two FCu4 trigonal pyramids. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the sixteenth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with two OCu4 tetrahedra, a cornercorner with one FCu4 trigonal pyramid, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Cu9(SiO3)16 by Materials Project

Mg3Cu9(SiO3)16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.38 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.33 Å. There are five inequivalent Cu+2.89+ sites. In the first Cu+2.89+ site, Cu+2.89+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. In the second Cu+2.89+ site, Cu+2.89+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. In the third Cu+2.89+ site, Cu+2.89+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.89 Å. In the fourth Cu+2.89+ site, Cu+2.89+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.88 Å. In the fifth Cu+2.89+ site, Cu+2.89+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.42 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.89+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.89+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.89+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.89+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.89+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+2.89+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.89+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.89+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mg3Cu9(SiO3)16 by Materials Project

Li8Mg3Cu9(SiO3)16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.46 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.45 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CuO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CuO5 square pyramids. There are four shorter (2.04 Å) and two longer (2.26 Å) Mg–O bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.48 Å. In the third Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. In the fourth Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CuO5 square pyramids. There are four shorter (2.02 Å) and two longer (2.31 Å) Cu–O bond lengths. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Cu, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the ninth O site, O is bonded to one Li, one Mg, one Cu, and one Si atom to form corner-sharing OLiMgCuSi tetrahedra. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Cu, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the twelfth O site, O is bonded to one Li, one Mg, one Cu, and one Si atom to form corner-sharing OLiMgCuSi tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Si atoms. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Cu and one Si atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the twenty-first O site, O is bonded to one Li, one Mg, one Cu, and one Si atom to form corner-sharing OLiMgCuSi tetrahedra. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Cu, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the twenty-fourth O site, O is bonded to one Li, two Cu, and one Si atom to form corner-sharing OLiCu2Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16La3Co11(Cu4O23)2 by Materials Project

Sr16La3Co11(Cu4O23)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are sixteen inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.63 Å) and four longer (2.65 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.75 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.69 Å) and four longer (2.70 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. All Sr–O bond lengths are 2.69 Å. In the seventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the eighth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the ninth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.62 Å) and four longer (2.76 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.64 Å) and four longer (2.68 Å) Sr–O bond lengths. In the eleventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.50 Å) and four longer (2.77 Å) Sr–O bond lengths. In the twelfth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.70–2.91 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fifteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.79 Å. In the sixteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.81 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.79 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded to five O atoms to form CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CoO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. In the second Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.77–1.98 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the seventh Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the eighth Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.76–1.97 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.97 Å) Co–O bond length. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.98 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr2La2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O site, O is bonded to four Sr and two equivalent Cu atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the third O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the sixth O site, O is bonded in a linear geometry to four equivalent Sr and two Co atoms. In the seventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eighth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the ninth O site, O is bonded in a linear geometry to four equivalent La and two Co atoms. In the tenth O site, O is bonded in a distorted linear geometry to four equivalent La and two Co atoms. In the eleventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the twelfth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventeenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighteenth O site, O is bonded in a 6-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu10Te4(As2O17)2 by Materials Project

CaCu10Te4(As2O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.43 Å. There are five inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.23 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four CuO5 square pyramids, corners with two AsO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.91–2.14 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, an edgeedge with one CaO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.83–2.53 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.68 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.82–2.08 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three CuO5 square pyramids, and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 5-coordinate geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (2.00 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.82–2.00 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.20+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.20+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu+2.20+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.20+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu+2.20+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.20+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Cu+2.20+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cu+2.20+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu+2.20+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCu6 by Materials Project

PrCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Pr–Cu bond distances ranging from 2.89–3.40 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–3.06 Å. In the second Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.69 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Pr and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.25 Å. In the fourth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuPr3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.62 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms. There are one shorter (2.56 Å) and one longer (3.22 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to three equivalent Pr and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuPr3Cu9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2(CO3)3 by Materials Project

LiCu2(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.84 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.33 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.68 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.31 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.30 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Cu+2.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.50+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Cu+2.50+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.50+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu+2.50+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.50+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10PrY4(Cu3O7)5 by Materials Project

Ba10PrY4(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 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 2.77–3.09 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 2.76–3.07 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.52 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 2.41–2.43 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. There are six inequivalent Cu+2.27+ sites. In the first Cu+2.27+ site, Cu+2.27+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the second Cu+2.27+ site, Cu+2.27+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.25 Å. In the third Cu+2.27+ site, Cu+2.27+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the fourth Cu+2.27+ site, Cu+2.27+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+2.27+ site, Cu+2.27+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.96 Å) Cu–O bond length. In the sixth Cu+2.27+ site, Cu+2.27+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.27+ 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 Ba2+ and two Cu+2.27+ 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 third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.27+ 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 fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.27+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.27+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.27+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Cu+2.27+ atoms. In the eighth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.27+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Cu+2.27+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.27+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.27+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrVCu by Materials Project

ZrVCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Cu atoms. There are a spread of Zr–Zr bond distances ranging from 3.13–3.22 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.03 Å. There are a spread of Zr–Cu bond distances ranging from 2.99–3.07 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. The Zr–Zr bond length is 3.19 Å. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. There are two shorter (3.14 Å) and one longer (3.22 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Cu atoms. The Zr–Zr bond length is 3.22 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.03 Å. There are a spread of Zr–Cu bond distances ranging from 2.99–3.07 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. The Zr–Zr bond length is 3.19 Å. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. Both Zr–Zr bond lengths are 3.14 Å. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Cu atoms. The Zr–Zr bond length is 3.13 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.03 Å. There are a spread of Zr–Cu bond distances ranging from 2.99–3.07 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Zr and six Cu atoms to form distorted VZr6Cu6 cuboctahedra that share corners with four equivalent CuZr6V4Cu2 cuboctahedra, corners with fourteen VZr6Cu6 cuboctahedra, edges with six VZr6Cu6 cuboctahedra, faces with four equivalent VZr6V4Cu2 cuboctahedra, and faces with fourteen CuZr6V4Cu2 cuboctahedra. There are a spread of V–Cu bond distances ranging from 2.57–2.61 Å. In the second V site, V is bonded to six Zr, four V, and two equivalent Cu atoms to form distorted VZr6V4Cu2 cuboctahedra that share corners with eight VZr6Cu6 cuboctahedra, corners with ten CuZr6V4Cu2 cuboctahedra, edges with two equivalent VZr6V4Cu2 cuboctahedra, edges with four equivalent CuZr6V2Cu4 cuboctahedra, faces with eight CuZr6V4Cu2 cuboctahedra, and faces with ten VZr6Cu6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.44–2.72 Å. Both V–Cu bond lengths are 2.64 Å. In the third V site, V is bonded to six Zr, four equivalent V, and two equivalent Cu atoms to form distorted VZr6V4Cu2 cuboctahedra that share corners with six VZr6Cu6 cuboctahedra, corners with twelve CuZr6V4Cu2 cuboctahedra, edges with six VZr6Cu6 cuboctahedra, faces with eight equivalent VZr6V4Cu2 cuboctahedra, and faces with ten CuZr6V4Cu2 cuboctahedra. Both V–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Zr, four V, and two equivalent Cu atoms to form CuZr6V4Cu2 cuboctahedra that share corners with four equivalent CuZr6V2Cu4 cuboctahedra, corners with eight VZr6Cu6 cuboctahedra, edges with six equivalent CuZr6V4Cu2 cuboctahedra, faces with eight CuZr6V4Cu2 cuboctahedra, and faces with twelve VZr6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å. In the second Cu site, Cu is bonded to six Zr, two equivalent V, and four Cu atoms to form distorted CuZr6V2Cu4 cuboctahedra that share corners with eight CuZr6V4Cu2 cuboctahedra, corners with ten VZr6V4Cu2 cuboctahedra, edges with two equivalent CuZr6V2Cu4 cuboctahedra, edges with four equivalent VZr6V4Cu2 cuboctahedra, faces with eight VZr6Cu6 cuboctahedra, and faces with ten CuZr6V4Cu2 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.59 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaUCu(PO7)2 by Materials Project

CaUCu(PO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.66 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. There are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.78–2.43 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.78–2.43 Å. In the third Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.87 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.87 Å) Cu–O bond length. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fifty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.35 Å. The O–U bond length is 2.49 Å. The O–P bond length is 1.55 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.35 Å. The O–U bond length is 2.49 Å. The O–P bond length is 1.55 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. The O–Ca bond length is 2.50 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. The O–P bond length is 1.60 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the fourteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the fifteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. The O–Ca bond length is 2.44 Å. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. The O–P bond length is 1.53 Å. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.62 Å. The O–U bond length is 2.33 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. The O–U bond length is 2.28 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.51 Å. The O–U bond length is 2.39 Å. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-third O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-sixth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-seventh O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-eighth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-ninth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. The O–Ca bond length is 2.65 Å. In the fortieth O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-first O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-second O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one U atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one U atom. In the forty-fifth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-sixth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-eighth O site, O is bonded in a single-bond geometry to one Ca atom. The O–Ca bond length is 2.55 Å. In the forty-ninth O site, O is bonded in a single-bond geometry to one U atom. In the fiftieth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Gd4Y(Cu3O7)5 by Materials Project

Ba10Gd4Y(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.05 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 2.76–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Gd–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.43 Å) Y–O bond lengths. There are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.29 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.96 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-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+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Gd3+, one Y3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Gd3Y2(Cu3O7)5 by Materials Project

Ba10Gd3Y2(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.09 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 2.76–3.08 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 2.76–3.07 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) Gd–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Y–O bond lengths. There are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.29 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Cu–O bond length. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Gd3+, and two equivalent Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Gd3+, one Y3+, and two equivalent Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nd2Y(CuO2)12 by Materials Project

Ba6Nd2Y(CuO2)12 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 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 2.78–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.50 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. There are six inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.97 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. In the fifth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.26 Å. In the sixth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Nd3+, one Y3+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Nd3+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Nd3+, one Y3+, and two equivalent Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.25+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.25+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Ga2Cu)2 by Materials Project

Y3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.92 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.96 Å) and three longer (3.09 Å) Y–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.98 Å) and three longer (3.11 Å) Y–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fifth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are six shorter (2.98 Å) and three longer (3.35 Å) Y–Ga bond lengths. In the sixth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 2.97–3.34 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn3Cu7 by Materials Project

Ce2Cu7Zn3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.33 Å. There are two shorter (3.29 Å) and four longer (3.32 Å) Ce–Zn bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted CuCe4Zn2Cu6 cuboctahedra that share corners with six CuCe4Zn2Cu6 cuboctahedra, corners with ten ZnCe4ZnCu7 cuboctahedra, edges with four equivalent CuCe4Zn2Cu6 cuboctahedra, edges with six ZnCe4ZnCu7 cuboctahedra, faces with four equivalent ZnCe4ZnCu7 cuboctahedra, and faces with six CuCe4Zn2Cu6 cuboctahedra. There are four shorter (2.56 Å) and two longer (2.57 Å) Cu–Cu bond lengths. Both Cu–Zn bond lengths are 2.55 Å. In the second Cu site, Cu is bonded to four equivalent Ce, four equivalent Cu, and four Zn atoms to form distorted CuCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4ZnCu7 cuboctahedra, corners with twelve CuCe4Zn2Cu6 cuboctahedra, edges with two equivalent CuCe4Zn2Cu6 cuboctahedra, edges with eight ZnCe4ZnCu7 cuboctahedra, faces with four CuCe4Zn2Cu6 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Zn bond lengths are 2.57 Å. In the third Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted CuCe4Zn2Cu6 cuboctahedra that share corners with eight CuCe4Zn4Cu4 cuboctahedra, corners with eight ZnCe4ZnCu7 cuboctahedra, edges with four equivalent ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four CuCe4Zn2Cu6 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. Both Cu–Zn bond lengths are 2.54 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, two equivalent Cu, and four Zn atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–Zn bond lengths. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four Cu, and two equivalent Zn atoms. Both Cu–Zn bond lengths are 2.56 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ce, seven Cu, and one Zn atom to form distorted ZnCe4ZnCu7 cuboctahedra that share corners with six CuCe4Zn2Cu6 cuboctahedra, corners with ten ZnCe4ZnCu7 cuboctahedra, edges with four ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four ZnCe4ZnCu7 cuboctahedra, and faces with six CuCe4Zn2Cu6 cuboctahedra. The Zn–Zn bond length is 2.61 Å. In the second Zn site, Zn is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted ZnCe4Zn2Cu6 cuboctahedra that share corners with six ZnCe4ZnCu7 cuboctahedra, corners with ten CuCe4Zn2Cu6 cuboctahedra, edges with four equivalent ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four CuCe4Zn4Cu4 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Nd3Cu12(PbO4)8 by Materials Project

Sr9Nd3Cu12(PbO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five 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 2.64–2.79 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 2.61–2.81 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 2.60–2.80 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 2.61–2.81 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.57 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.48 Å. There are six inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.30 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.30 Å) Cu–O bond lengths. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.30 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.31 Å) Cu–O bond lengths. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four PbO5 square pyramids, and edges with four PbO5 square pyramids. There are one shorter (2.18 Å) and four longer (2.73 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four PbO5 square pyramids, and edges with four PbO5 square pyramids. There are one shorter (2.18 Å) and four longer (2.73 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four PbO5 square pyramids, and edges with four PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.18–2.74 Å. In the fourth Pb2+ site, Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four PbO5 square pyramids, and edges with four PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.17–2.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu+1.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu+1.75+ atoms. In the third O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to one Sr2+, one Cu+1.75+, and four Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with nine OSr3NdCu2 octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the sixth O2- site, O2- is bonded to one Sr2+, one Cu+1.75+, and four Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with seven OSr3NdCu2 octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the seventh O2- site, O2- is bonded to one Sr2+, one Cu+1.75+, and four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to one Sr2+, one Cu+1.75+, and four Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with seven OSr3NdCu2 octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the ninth O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr3NdCu2 octahedra, edges with eight OSrCuPb4 octahedra, and faces with two equivalent OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the tenth O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr3NdCu2 octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. In the eleventh O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr3NdCu2 octahedra, edges with eight OSrCuPb4 octahedra, and faces with two equivalent OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the twelfth O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr3NdCu2 octahedra, edges with eight OSrCuPb4 octahedra, and faces with four OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 20–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10PrY4(CuO2)20 by Materials Project

Ba10PrY4(CuO2)20 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.51 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. All Y–O bond lengths are 2.42 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.41 Å) and six longer (2.42 Å) Y–O bond lengths. There are six 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 1.95–2.30 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 1.96–2.30 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 in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. In the fifth 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 1.86–1.96 Å. In the sixth 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 1.85–1.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.20+ atoms. In the third 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 fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two 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 Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗