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DOE OSTI2020

Materials Data on Sr2CoCu2O7 by Materials Project

Sr2CoCu2O7 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Sr2CoCu2O7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.77 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 2.55–2.77 Å. Co4+ is bonded to four O2- atoms to form distorted corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.75–1.89 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu3+ atoms to form distorted edge-sharing OSr2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF5 by Materials Project

Li2CuF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.39 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and edges with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.92 Å) and four longer (1.94 Å) Cu–F bond length. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–F bond distances ranging from 1.80–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing FLi3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuPCO7 by Materials Project

Li2CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one LiO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–79°. There are a spread of Cu–O bond distances ranging from 1.95–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuPCO7 by Materials Project

K2CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one KO7 pentagonal bipyramid. There are a spread of K–O bond distances ranging from 2.69–2.90 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent KO7 pentagonal bipyramids and edges with two equivalent KO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent K1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Cu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CuBPO7 by Materials Project

Na3CuBPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.88 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuPCO7 by Materials Project

Na2CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuAsCO7 by Materials Project

Li2CuCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.70 Å. Cu3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.55 Å. 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. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one Cu3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CuSiCO7 by Materials Project

Na3CuSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.68 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, a faceface with one CuO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.24–2.78 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO7 pentagonal bipyramids, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.36 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4CaTl4(Cu3O10)2 by Materials Project

Ba4CaTl4(Cu3O10)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba4CaTl4(Cu3O10)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.39 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.86 Å. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.57 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.97 Å. In the fourth Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.98 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the sixth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.98 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Tl–O bond distances ranging from 2.04–2.85 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Tl–O bond distances ranging from 2.04–2.85 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted edge-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.03–2.85 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.03–2.85 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Cu3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Tl3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Tl3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form distorted corner-sharing OBa2Cu2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Tl3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and five Tl3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Cu3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF6 by Materials Project

Li3CuF6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.46 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Li–F bond distances ranging from 1.96–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.44 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Cu–F bond distances ranging from 1.91–1.94 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cu6(AsO4)8 by Materials Project

Ca3Cu6(AsO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.86 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AsO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AsO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.45 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.44 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.15 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.09 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.08 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.90 Å. In the sixth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. There are eight inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of As–O bond distances ranging from 1.69–1.75 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 and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of As–O bond distances ranging from 1.64–1.81 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of As–O bond distances ranging from 1.65–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.66–1.82 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of As–O bond distances ranging from 1.66–1.79 Å. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the eighth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cu3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Cu3+, and one As5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu3(AsO5)2 by Materials Project

KCu3(AsO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.25 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent CuO6 octahedra. There are two shorter (1.88 Å) and four longer (2.19 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Cu3+, and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Cu3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CuS2)3 by Materials Project

Y(CuS2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.62–3.16 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.43 Å. In the second Cu3+ site, Cu3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.77 Å. In the third Cu3+ site, Cu3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Cu3+, and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Cu3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+ and three Cu3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Y3+, three Cu3+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuF6 by Materials Project

Li3CuF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.43 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CuF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.94–2.25 Å. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Cu–F bond distances ranging from 1.90–1.95 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuSbO6 by Materials Project

Ca2CuSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.29–2.56 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu2HgO6 by Materials Project

Ba2Cu2HgO6 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2Cu2HgO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cu3F14 by Materials Project

Li5Cu3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.49 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.57 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cu–F bond lengths are 1.87 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.90 Å) and four longer (1.93 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuMoO5 by Materials Project

NaMoCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mo6+, and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo6+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗