Materials Data on Mg3(AsO4)2 by Materials Project
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 MgO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.98–2.13 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.71 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 trigonal bipyramids. There is two shorter (1.72 Å) and two 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 corners with five MgO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are eight 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 bent 120 degrees geometry to two 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 distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one As5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1299784
- Report Number(s):
- mp-770446
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Mg3(AsO4)2 by Materials Project
Materials Data on Mg3(AsO4)2 by Materials Project