Materials Data on Na4V2O7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280839· OSTI ID:1280839

Na4V2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.85 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.72 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one NaO6 octahedra and corners with five VO4 tetrahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.73 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.89 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.77 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. In the sixteenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 84°. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. In the nineteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. In the twenty-first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the twenty-second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.05 Å. In the twenty-third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the twenty-fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. In the twenty-fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the twenty-sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the twenty-seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.70 Å. In the twenty-eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the twenty-ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.07 Å. In the thirtieth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.86 Å. In the thirty-first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the thirty-second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.97 Å. There are sixteen inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–81°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–81°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–82°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the thirteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner w

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1280839
• Report Number(s): mp-648893
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-V
Na4V2O7
crystal structure