Materials Data on Na2UTeO7 by Materials Project

Na2UTeO7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, edges with four equivalent NaO8 hexagonal bipyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–O bond distances ranging from 2.37–2.77 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TeO6 octahedra, and edges with four equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.47–2.89 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.58 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one U6+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one U6+, and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one U6+, and one Te6+ atom.

Na₂UTeO₇晶体结晶于正交晶系（orthorhombic）Ama2空间群，其晶体结构为三维网状结构。存在两类不等价的Na⁺（+1价钠离子，Na1+）位点：在第一类Na⁺位点中，Na⁺与7个O²⁻（-2价氧离子，O2-）配位，形成畸变的NaO₇五角双锥（pentagonal bipyramids）配位多面体，该多面体与2个等价的TeO₆八面体（TeO6 octahedra）共享顶点，与4个等价的NaO₈六角双锥（hexagonal bipyramids）共享棱，同时与2个等价的TeO₆八面体共享棱；八面体顶点共享的倾斜角为51°，Na—O键的键长分布在2.37~2.77 Å之间。在第二类Na⁺位点中，Na⁺与8个O²⁻配位，形成畸变的NaO₈六角双锥配位多面体，该多面体与2个等价的NaO₈六角双锥共享棱，与2个等价的TeO₆八面体共享棱，同时与4个等价的NaO₇五角双锥共享棱，Na—O键的键长分布在2.47~2.89 Å之间。U⁶⁺（+6价铀离子）以7配位几何（7-coordinate geometry）与7个O²⁻配位，U—O键的键长分布在1.87~2.58 Å之间。Te⁶⁺（+6价碲离子）与6个O²⁻配位形成TeO₆八面体，该八面体与2个等价的TeO₆八面体共享顶点，与2个等价的NaO₇五角双锥共享顶点，与2个等价的NaO₈六角双锥共享棱，同时与2个等价的NaO₇五角双锥共享棱；八面体顶点共享的倾斜角为33°，Te—O键的键长分布在1.92~1.99 Å之间。存在五类不等价的O²⁻位点：在第一类O²⁻位点中，O²⁻为4配位几何（4-coordinate geometry），与3个Na⁺和1个U⁶⁺配位；在第二类O²⁻位点中，O²⁻为4配位几何，与3个Na⁺和1个U⁶⁺配位；在第三类O²⁻位点中，O²⁻为4配位几何，与2个Na⁺、1个U⁶⁺和1个Te⁶⁺配位；在第四类O²⁻位点中，O²⁻为畸变的150°弯折配位几何（distorted bent 150 degrees geometry），与1个Na⁺、1个U⁶⁺和2个等价的Te⁶⁺配位；在第五类O²⁻位点中，O²⁻为4配位几何，与2个Na⁺、1个U⁶⁺和1个Te⁶⁺配位。