Materials Data on CaMnBe2Si5W2O15 by Materials Project
CaBe2W2MnSi5O15 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.30 Å) Ca–O bond lengths. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Be–O bond distances ranging from 1.58–1.74 Å. W5+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.34 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are three inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the second Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Be2+, one Mn2+, and one Si+2.40+ atom to form distorted corner-sharing OCaMnBeSi trigonal pyramids. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si+2.40+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one W5+, and one Si+2.40+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si+2.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si+2.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+2.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+, one Mn2+, and one Si+2.40+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Be2+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si+2.40+ atoms.
- 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:
- 1732621
- Report Number(s):
- mp-1215044
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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