DOI: 10.17188/1284643
title: Materials Data on Na9CaTa9TiO30 by Materials Project

description: Na9CaTiTa9O30 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first 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 2.19–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.84 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.97 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.02 Å. In the sixth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.03 Å. In the seventh 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 2.18–2.77 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.87 Å. In the 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 2.41–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.86 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TiO5 trigonal bipyramids, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ca–O bond distances ranging from 2.30–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.33 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, a cornercorner with one TaO5 trigonal bipyramid, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–73°. There are a spread of Ti–O bond distances ranging from 1.81–2.15 Å. There are nine inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share a cornercorner with one TaO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ta–O bond distances ranging from 1.88–1.99 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Ta–O bond distances ranging from 1.89–2.27 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. There are a spread of Ta–O bond distances ranging from 1.88–2.28 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with five TaO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–26°. There are a spread of Ta–O bond distances ranging from 1.87–2.36 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one TaO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Ta–O bond distances ranging from 1.88–2.18 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Ta–O bond distances ranging from 1.90–2.24 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.22 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Ta–O bond distances ranging from 1.89–2.27 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Ta–O bond distances ranging from 1.89–2.27 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom to form distorted corner-sharing ONaCaTaTi tetrahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded to two Na1+ and two Ta5+ atoms to form distorted ONa2Ta2 tetrahedra that share a cornercorner with one ONaCaTaTi tetrahedra and an edgeedge with one ONa2Ta2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ta5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Ta5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded to two Na1+ and two Ta5+ atoms to form distorted edge-sharing ONa2Ta2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ta5+ atoms.