Materials Data on CaCu2(As2O7)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318343· OSTI ID:1318343

CaCu2(As2O7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.97 Å. There are two 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. 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 distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.43 Å. There are four 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 AsO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.66–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.65–1.81 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.67–1.79 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+, one Cu3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, 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 3-coordinate geometry to one Ca2+, one Cu3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cu3+, 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: 1318343
• Report Number(s): mvc-11862
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ca-Cu-O
CaCu2(As2O7)2
crystal structure