Materials Data on K2Be2Zn2Si3O11 by Materials Project
K2Be2Zn2Si3O11 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.27 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.65 Å) and four longer (3.00 Å) K–O bond lengths. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.70 Å) Be–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are two shorter (1.97 Å) and two longer (2.03 Å) Zn–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent BeO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to one K1+, two equivalent Zn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OKZn2Si tetrahedra.
- 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:
- 1269877
- Report Number(s):
- mp-557516
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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