DOE OSTI2020
NaYb3Ti2(SbO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.68 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. There are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two NaO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.22–2.61 Å. In the second Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two NaO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.22–2.58 Å. In the third Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two NaO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.22–2.63 Å. In the fourth Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two NaO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.23–2.58 Å. In the fifth Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.18–2.63 Å. In the sixth Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.17–2.64 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 two TiO6 octahedra, corners with four SbO6 octahedra, edges with two NaO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two NaO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, and edges with six YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, and edges with six YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two NaO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two NaO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Yb3+ atoms to form corner-sharing ONaYb3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to one Na1+ and three Yb3+ atoms to form corner-sharing ONaYb3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+, one Yb3+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONaYbSb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Yb3+ atoms to form corner-sharing ONaYb3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Yb3+ atoms to form ONaYb3 tetrahedra that share corners with four ONaYb3 tetrahedra and an edgeedge with one ONaYbSb2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Sb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms.