Materials Data on Na5Mn4(SiO3)6 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754154· OSTI ID:1754154

Na5Mn4(SiO3)6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.86 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.40 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and faces with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.21 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.53 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.46 Å. There are four inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+3.75+, and one Si+2.67+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and two Si+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+3.75+, and one Si+2.67+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Mn+3.75+, and one Si+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+3.75+, and one Si+2.67+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si+2.67+ atoms.

• 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: 1754154
• Report Number(s): mp-1210357
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mn-Na-O-Si
Na5Mn4(SiO3)6
crystal structure