Materials Data on Na3SmTi2Nb2O12 by Materials Project

Na3SmTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.73 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.59 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 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 corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sm3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sm3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sm3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sm3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sm3+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sm3+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sm3+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sm3+, one Ti4+, and one Nb5+ atom.

Na₃SmTi₂Nb₂O₁₂为正交晶系钙钛矿衍生结构，结晶于三斜晶系P1空间群。该结构为三维骨架结构。存在3种不等价的Na⁺位点：在第一种Na⁺位点中，Na⁺采用三配位几何构型与9个O²⁻原子成键，Na–O键长分布范围为2.37~3.02 Å。在第二种Na⁺位点中，Na⁺采用三配位几何构型与9个O²⁻原子成键，Na–O键长分布范围为2.41~2.98 Å。在第三种Na⁺位点中，Na⁺采用八配位几何构型与8个O²⁻原子成键，Na–O键长分布范围为2.41~2.73 Å。Sm³⁺采用八配位几何构型与8个O²⁻原子成键，Sm–O键长分布范围为2.37~2.59 Å。存在2种不等价的Ti⁴⁺位点：在第一种Ti⁴⁺位点中，Ti⁴⁺与6个O²⁻原子配位形成TiO₆八面体，该八面体与6个NbO₆八面体通过共角相连，共角八面体的倾斜角范围为22°~27°，Ti–O键长分布范围为1.89~2.09 Å。在第二种Ti⁴⁺位点中，Ti⁴⁺与6个O²⁻原子配位形成TiO₆八面体，该八面体与6个NbO₆八面体通过共角相连，共角八面体的倾斜角范围为24°~27°，Ti–O键长分布范围为1.89~2.09 Å。存在2种不等价的Nb⁵⁺位点：在第一种Nb⁵⁺位点中，Nb⁵⁺与6个O²⁻原子配位形成NbO₆八面体，该八面体与6个TiO₆八面体通过共角相连，共角八面体的倾斜角范围为22°~27°，Nb–O键长分布范围为1.93~2.13 Å。在第二种Nb⁵⁺位点中，Nb⁵⁺与6个O²⁻原子配位形成NbO₆八面体，该八面体与6个TiO₆八面体通过共角相连，共角八面体的倾斜角范围为24°~26°，Nb–O键长分布范围为1.90~2.14 Å。存在12种不等价的O²⁻位点：第一种O²⁻位点中，O²⁻采用五配位几何构型与2个Na⁺、1个Sm³⁺、1个Ti⁴⁺及1个Nb⁵⁺原子成键；第二种O²⁻位点中，O²⁻采用五配位几何构型与3个Na⁺、1个Ti⁴⁺及1个Nb⁵⁺原子成键；第三至第七种O²⁻位点中，O²⁻均采用五配位几何构型与2个Na⁺、1个Sm³⁺、1个Ti⁴⁺及1个Nb⁵⁺原子成键；第八种O²⁻位点中，O²⁻采用五配位几何构型与3个Na⁺、1个Ti⁴⁺及1个Nb⁵⁺原子成键；第九至第十种O²⁻位点中，O²⁻采用四配位几何构型与3个Na⁺、1个Ti⁴⁺及1个Nb⁵⁺原子成键；第十一至第十二种O²⁻位点中，O²⁻采用四配位几何构型与1个Na⁺、1个Sm³⁺、1个Ti⁴⁺及1个Nb⁵⁺原子成键。