DOI: 10.17188/1740431
title: Materials Data on NaV4Bi13O30 by Materials Project

description: NaV4Bi13O30 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.37–2.73 Å. In the 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 2.33–3.07 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of V–O bond distances ranging from 1.71–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–71°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three BiO5 square pyramids. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. There are twenty-six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.00 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.95 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.53 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.87 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.54 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.58 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.13 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.00 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.65 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.78 Å. In the twelfth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Bi–O bond distances ranging from 2.17–2.63 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.97 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two BiO6 octahedra and corners with three VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–78°. There are a spread of Bi–O bond distances ranging from 2.20–2.69 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.91 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.36 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.75 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.23 Å. In the nineteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three BiO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–81°. There are a spread of Bi–O bond distances ranging from 2.18–2.63 Å. In the twentieth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.50 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with three VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–81°. There are a spread of Bi–O bond distances ranging from 2.16–2.90 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.96 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.98 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.03 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.34 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.04 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONaBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one V5+, and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form ONaBi3 tetrahedra that share corners with three OBi4 tetrahedra and an edgeedge with one ONaBi3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONaBi3 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Bi3+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Bi3+ atom. In the forty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the forty-fourth O2- site, O2- is bo