Materials Data on KV13O20 by Materials Project

Abstract

KV13O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.27 Å. There are thirteen inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form a mixture of edge, corner, and face-sharing VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of V–O bond distances ranging from 1.98–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with four VO5 square pyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.96–2.21 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 square pyramid, edges with four VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of V–O bond distances ranging from 1.96–2.19 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–O bond distances ranging from 1.95–2.20 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 square pyramid, edges with four VO6 octahedra, and edges with three VO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of V–O bond distances ranging from 1.91–2.29 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.95–2.19 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO5 square pyramid, edges with four VO6 octahedra, and edges with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.94–2.27 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.96–2.22 Å. In the ninth V3+ site, V3+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, an edgeedge with one VO5 square pyramid, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–55°. There are a spread of V–O bond distances ranging from 1.97–2.15 Å. In the tenth V3+ site, V3+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, an edgeedge with one VO5 square pyramid, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–O bond distances ranging from 1.91–2.34 Å. In the twelfth V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, edges with four VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of V–O bond distances ranging from 1.94–2.29 Å. In the thirteenth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with three VO5 square pyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.97–2.26 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the second O2- site, O2- is bonded to four V3+ atoms to form a mixture of edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V3+ atoms. In the ninth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV5 square pyramid, a cornercorner with one OKV4 trigonal bipyramid, a cornercorner with one OV4 trigonal pyramid, and an edgeedge with one OV5 square pyramid. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the eleventh O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV4 trigonal pyramid and edges with two equivalent OV5 square pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the thirteenth O2- site, O2- is bonded to one K1+ and four V3+ atoms to form distorted OKV4 trigonal bipyramids that share a cornercorner with one OKV4 trigonal bipyramid, corners with two OV4 trigonal pyramids, edges with two equivalent OKV4 trigonal bipyramids, and edges with two OKV4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the fifteenth O2- site, O2- is bonded to one K1+ and four V3+ atoms to form distorted OKV4 trigonal bipyramids that share a cornercorner with one OKV4 trigonal bipyramid, corners with two equivalent OKV4 trigonal pyramids, edges with three OKV4 trigonal bipyramids, and edges with two equivalent OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to five V3+ atoms to form OV5 square pyramids that share a cornercorner with one OV4 trigonal pyramid, an edgeedge with one OV5 square pyramid, and edges with three OV4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the eighteenth O2- site, O2- is bonded to one K1+ and four V3+ atoms to form a mixture of distorted edge and corner-sharing OKV4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms.