DOI: 10.17188/1287308
title: Materials Data on Na5Ca2Ce3Ti8Nb2O30 by Materials Project

description: Na5Ca2Ce3Ti8Nb2O30 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with five NaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.94 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight CeO12 cuboctahedra, faces with two CeO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.93 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight CeO12 cuboctahedra, faces with two CeO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.95 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, corners with four equivalent CeO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.79 Å) and four longer (3.03 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.89 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.54–2.99 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five CaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.56–2.89 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.62–2.79 Å. In the second Ce3+ site, Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.62–2.79 Å. In the third Ce3+ site, Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two NaO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.60–2.79 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ti–O bond distances ranging from 1.91–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.88–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ti–O bond distances ranging from 1.89–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There is two shorter (1.95 Å) and four longer (1.98 Å) Ti–O bond length. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.86–2.03 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five TiO6 octahedra, and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ti–O bond distances ranging from 1.86–1.99 Å. There are two 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 TiO6 octahedra, corners with five NbO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is five shorter (1.97 Å) and one longer (1.99 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five NbO6 octahedra, and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.97–2.01 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to four equivalent Ce3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two equivalent Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Ti4+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Nb5+ atoms.