DOI: 10.17188/1287215
title: Materials Data on Na4CaTa4TiO15 by Materials Project

description: Na4CaTiTa4O15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first 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 2.39–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.83 Å. In the third 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 2.39–3.02 Å. In the fourth 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 2.38–3.02 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 2.42–2.83 Å. In the sixth Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.14 Å. In the seventh 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 2.39–3.03 Å. In the eighth Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.10 Å. In the ninth 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 2.37–2.97 Å. In the tenth 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 2.40–2.84 Å. In the eleventh Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.07 Å. In the twelfth 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 2.40–2.78 Å. In the thirteenth 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 2.39–2.77 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.78 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.10 Å. In the sixteenth 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 2.39–2.76 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.71 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. There are sixteen inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ta–O bond distances ranging from 1.90–2.10 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 20–27°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 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 20–29°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Ta–O bond distances ranging from 1.91–2.08 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 17–26°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. In the fifteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the sixteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Ca2+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+, one Ti4+, and one Ta5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded i