DOI: 10.17188/1303990
title: Materials Data on Na4V2O5 by Materials Project

description: Na4V2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, edges with three VO5 square pyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with four VO5 square pyramids, corners with four NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO5 square pyramids, corners with four VO5 square pyramids, corners with two NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with three VO5 square pyramids, and edges with four NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with two equivalent NaO5 square pyramids, edges with three VO5 square pyramids, and edges with three NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four VO5 square pyramids, corners with five NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with four VO5 square pyramids, corners with four NaO5 trigonal bipyramids, edges with three VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with eight NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with two equivalent VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. In the second V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with two equivalent NaO5 square pyramids, corners with six NaO5 trigonal bipyramids, edges with two equivalent VO5 square pyramids, and edges with six NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.94–2.08 Å. In the third V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one VO5 square pyramid, corners with seven NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with two equivalent VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.95–2.08 Å. In the fourth V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one VO5 square pyramid, corners with seven NaO5 trigonal bipyramids, an edgeedge with one NaO5 square pyramid, edges with two equivalent VO5 square pyramids, and edges with five NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. In the third O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. In the fifth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the sixth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the seventh O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. In the eighth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the ninth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the tenth O2- site, O2- is bonded to four Na1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing ONa4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–28°.