DOE OSTI2020
BaTa2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.27 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.11 Å. There are twelve inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.83–2.26 Å. In the second Ta5+ site, Ta5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.77–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.79–1.92 Å. In the fourth Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.82–1.96 Å. In the fifth Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. In the sixth Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share a cornercorner with one TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.84–2.15 Å. In the seventh Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share a cornercorner with one TaO4 tetrahedra and corners with two TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.82–2.27 Å. In the eighth Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share a cornercorner with one TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.82–2.22 Å. In the ninth Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share a cornercorner with one TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.80–2.29 Å. In the tenth Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with two TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. In the eleventh Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share a cornercorner with one TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.82–1.96 Å. In the twelfth Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with two TaO4 tetrahedra and a cornercorner with one TaO5 trigonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.80–2.16 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Ta5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ta5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ta5+ atoms.