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Title: Materials Data on Li2MnVP2(HO5)2 by Materials Project

Abstract

Li2VMnP2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to sixmore » O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.96–2.14 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 VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–55°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two V4+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Mn2+, and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778070
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2MnVP2(HO5)2; H-Li-Mn-O-P-V
OSTI Identifier:
1305429
DOI:
10.17188/1305429

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2MnVP2(HO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305429.
Persson, Kristin, & Project, Materials. Materials Data on Li2MnVP2(HO5)2 by Materials Project. United States. doi:10.17188/1305429.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2MnVP2(HO5)2 by Materials Project". United States. doi:10.17188/1305429. https://www.osti.gov/servlets/purl/1305429. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305429,
title = {Materials Data on Li2MnVP2(HO5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2VMnP2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.96–2.14 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 VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–55°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two V4+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Mn2+, and one H1+ atom.},
doi = {10.17188/1305429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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