Materials Data on MnSe2O9 by Materials Project
(Mn(SeO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Mn(SeO4)2 sheets oriented in the (0, 0, 1) direction. In each Mn(SeO4)2 sheet, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Se–O bond distances ranging from 1.62–1.72 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Se–O bond distances ranging from 1.63–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mn and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mn and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mn and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one Se 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:
- 1724768
- Report Number(s):
- mp-1198766
- Country of Publication:
- United States
- Language:
- English
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