Materials Data on Mg3(AsO4)2 by Materials Project

Dataset · Tue Jul 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1300055· OSTI ID:1300055

Mg3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with three equivalent AsO4 tetrahedra, corners with three equivalent MgO5 trigonal bipyramids, an edgeedge with one MgO5 square pyramid, and an edgeedge with one AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four MgO5 square pyramids and corners with five AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.37 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with five AsO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.31 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 five MgO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MgO5 square pyramids, corners with three equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 square pyramid. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 two equivalent Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ 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: 1300055
• Report Number(s): mp-770734
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mg-O
Mg3(AsO4)2
crystal structure