Materials Data on Mg3Cu2(AsO4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1752279· OSTI ID:1752279

Mg3Cu2(AsO4)3 crystallizes in the monoclinic C2/c 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 distorted MgO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. 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 four equivalent MgO6 octahedra and corners with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–63°. There is two shorter (1.72 Å) and two longer (1.76 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+1.50+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+1.50+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu+1.50+, 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: 1752279
• Report Number(s): mp-1210695
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cu-Mg-O
Mg3Cu2(AsO4)3
crystal structure