Materials Data on Na7As11O31 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754199· OSTI ID:1754199

Na7As11O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one 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 2.35–2.76 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with four AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Na–O bond distances ranging from 2.34–2.62 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 2.26–2.70 Å. In the 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 2.35–2.80 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Na–O bond distances ranging from 2.28–2.64 Å. In the ninth 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 2.25–2.68 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 2.25–2.70 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 2.26–2.70 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 2.28–2.63 Å. In the thirteenth 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 2.27–2.62 Å. In the fourteenth 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 2.28–2.70 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixteenth 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 2.30–2.70 Å. In the seventeenth 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 2.28–2.70 Å. In the eighteenth 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 2.25–2.69 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.94 Å. In the twentieth 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 2.29–2.68 Å. In the twenty-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 2.28–2.69 Å. There are thirty-three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of As–O bond distances ranging from 1.80–1.96 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the fourth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the fifth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two NaO5 square pyramids, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.83–1.93 Å. In the sixth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share corners with two NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. In the seventh As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.77–1.86 Å. In the eighth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with three AsO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of As–O bond distances ranging from 1.85–1.92 Å. In the ninth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with three AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the tenth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the eleventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the twelfth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the thirteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of As–O bond distances ranging from 1.83–2.00 Å. In the fourteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the fifteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. In the sixteenth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the seventeenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.83–1.94 Å. In the eighteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the nineteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of As–O bond distances ranging from 1.83–2.00 Å. In the twentieth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. In the twenty-first As5+ site, As5+ is bonded to si

• 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: 1754199
• Report Number(s): mp-1173826
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Na-O
Na7As11O31
crystal structure