Materials Data on Mn5(PO5)4 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740798· OSTI ID:1740798

Mn5(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. In the second Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.66–2.55 Å. In the third Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and one P5+ 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: 1740798
• Report Number(s): mp-1197349
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mn-O-P
Mn5(PO5)4
crystal structure