DOE OSTI2020
Ba16Tb8Nb5(SnO16)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four TbO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.10 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four TbO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent SnO6 octahedra, and faces with four TbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. There are eight inequivalent Tb+3.38+ sites. In the first Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.17 Å) and five longer (2.28 Å) Tb–O bond lengths. In the second Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.26–2.29 Å. In the third Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.20–2.29 Å. In the fourth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two NbO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.23–2.30 Å. In the fifth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two SnO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.21–2.28 Å. In the sixth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, a cornercorner with one NbO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.18–2.29 Å. In the seventh Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, a cornercorner with one SnO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.20–2.28 Å. In the eighth Tb+3.38+ site, Tb+3.38+ is bonded to six O2- atoms to form TbO6 octahedra that share a cornercorner with one TbO6 octahedra, a cornercorner with one NbO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–O bond distances ranging from 2.19–2.33 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Nb–O bond lengths are 2.03 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and five longer (2.03 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six TbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sn–O bond distances ranging from 2.06–2.22 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sn–O bond distances ranging from 2.07–2.22 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Tb+3.38+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Tb+3.38+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb+3.38+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb+3.38+, and one Nb5+ atom.