DOE OSTI2020
Tm2Sb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.77 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–O bond distances ranging from 2.16–2.32 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the fourth Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.78 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the sixth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–O bond distances ranging from 2.16–2.32 Å. In the seventh Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the eighth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.61 Å. In the tenth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.60 Å. In the eleventh Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–O bond distances ranging from 2.16–2.32 Å. In the twelfth Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.77 Å. There are twelve inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Sb–O bond distances ranging from 2.26–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.73 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.73 Å. In the seventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Sb–O bond distances ranging from 2.27–2.43 Å. In the eighth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four SbO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Sb–O bond distances ranging from 2.26–2.43 Å. In the ninth Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.73 Å. In the tenth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the eleventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the twelfth Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TmO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the second O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with eight OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with eight OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with six OTm2Sb2 tetrahedra and edges with four OTm3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the sixteenth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with six OTm3Sb tetrahedra and edges with four OTm2Sb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the twenty-first O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm2Sb2 tetrahedra and edges with three OTm3Sb tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-second O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form OTm3Sb tetrahedra that share corners with six OTm3Sb tetrahedra and edges with four OTm2Sb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sb2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb4+ atoms. In the fortieth O2- site, O2- is bonded to two Tm3+ and two Sb4+ atoms to form distorted OTm2Sb2 tetrahedra that share corners with ten OTm3Sb tetrahedra and edges with three OTm2Sb2 tetrahedra. In the forty-first O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the forty-second O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra.