Materials Data on Li2Mn2(PO4)3 by Materials Project
(Li2Mn2P3O11)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Li2Mn2P3O11 sheet oriented in the (1, -1, 1) direction. In the Li2Mn2P3O11 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.59 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.38 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.23 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.74–2.24 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.58–2.01 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.57 Å) and two longer (1.58 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn+3.50+ and one P5+ atom.
- 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:
- 1302501
- Report Number(s):
- mp-774345
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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