DOI: 10.17188/1695261
title: Materials Data on Li2MnVP2(HO5)2 by Materials Project

description: Li2VMnP2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.03–2.20 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, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the third 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 equivalent PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. 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 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 V–O bond distances ranging from 2.01–2.07 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.00–2.09 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 VO6 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 1.98–2.18 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.99–2.15 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 a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, corners with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped 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 distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V4+, one Mn2+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.