Materials Data on AlGaCu2(AsO5)2 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1680160· OSTI ID:1680160

Cu2GaAl(AsO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with four 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 1.97–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with four 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 1.96–2.44 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two AsO4 tetrahedra, and corners with two CuO5 trigonal bipyramids. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two AsO4 tetrahedra, and corners with two CuO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.78 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 GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ 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 trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Ga3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Ga3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1680160
• Report Number(s): mp-1229072
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-As-Cu-Ga-O
AlGaCu2(AsO5)2
crystal structure