Title: Materials Data on Li2Mn2P3(HO4)3 by Materials Project

Abstract

Li2Mn2P3(HO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with three PO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.38 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.51 Å. There are three 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 MnO5 square pyramids. There are a spread of P–O bond distances rangingmore » from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and an edgeedge with one MnO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.27 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+, one P5+, and one H1+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-1177930

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li2Mn2P3(HO4)3; H-Li-Mn-O-P

OSTI Identifier:

1742036

DOI:

https://doi.org/10.17188/1742036