DOI: 10.17188/1730769
title: Materials Data on MgV2P2(H4O7)2 by Materials Project

description: MgV2P2(H4O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two VO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. 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 four VO5 trigonal bipyramids. 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 four VO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth 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 fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one V4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one V4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.