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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCu4(AsO4)3 by Materials Project

NaCu4(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.51–2.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 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 a cornercorner with one NaO8 hexagonal bipyramid, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one As5+ atom to form distorted ONa2CuAs trigonal pyramids that share corners with six ONa2CuAs trigonal pyramids and edges with three ONaCu2As trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Cu2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing ONaCu2As trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two Cu2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuAsO4 by Materials Project

NaCuAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.12 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with five AsO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.39 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 equivalent NaO6 pentagonal pyramids and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Cu4(AsO4)5 by Materials Project

Na7Cu4(AsO4)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.89 Å. In the second 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 2.29–2.81 Å. In the third 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 2.27–2.83 Å. In the fourth 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 2.24–2.72 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.00 Å. In the seventh 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 2.47–2.97 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.19 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.80 Å. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the tenth O2- site, O2- is bonded to two Na1+, one Cu2+, and one As5+ atom to form distorted corner-sharing ONa2CuAs trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Cu2+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded to two Na1+, one Cu2+, and one As5+ atom to form distorted corner-sharing ONa2CuAs tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one As5+ atom.

36 MATERIALS SCIENCE↗