Materials Data on K2Mn3(AsO4)3 by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1667024· OSTI ID:1667024

K2Mn3(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.01 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.13 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.26 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.34 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 six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mn+2.33+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Mn+2.33+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ 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: 1667024
• Report Number(s): mp-1195778
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-K-Mn-O
K2Mn3(AsO4)3
crystal structure