Materials Data on KPO3 by Materials Project

KPO3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.97 Å) and six longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO6 octahedra. All K–O bond lengths are 2.81 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one KO6 octahedra. There are three shorter (2.83 Å) and three longer (2.89 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and faces with two KO6 octahedra. There are three shorter (2.70 Å) and three longer (2.79 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two KO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO12 cuboctahedra, corners with three KO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.

KPO₃晶体以立方晶系Pa-3空间群结晶，其结构为三维骨架结构。存在5个非等价的钾离子(K1+)位点。在第一个钾离子位点中，K⁺与12个氧离子(O2-)原子配位，形成畸变的KO₁₂立方八面体(KO12 cuboctahedra)，该多面体与6个等价的PO₄四面体(PO4 tetrahedra)共享顶点，并与6个等价的PO₄四面体共享棱边。其中包含6条较短的K–O键（键长2.97 Å）与6条较长的K–O键（键长3.35 Å）。在第二个钾离子位点中，K⁺与6个等价的氧离子原子配位，形成KO₆八面体(KO6 octahedra)，该八面体与6个等价的PO₄四面体共享顶点，同时与2个等价的KO₆八面体共享面。所有K–O键的键长均为2.81 Å。在第三个钾离子位点中，K⁺与6个氧离子原子配位，形成畸变的KO₆八面体，该多面体与6个PO₄四面体共享顶点，并与1个KO₆八面体共享面。其中存在3条较短的K–O键（键长2.83 Å）与3条较长的K–O键（键长2.89 Å）。在第四个钾离子位点中，K⁺与6个氧离子原子配位，形成畸变的KO₆八面体，该多面体与6个PO₄四面体共享顶点，同时与2个KO₆八面体共享面。其中存在3条较短的K–O键（键长2.70 Å）与3条较长的K–O键（键长2.79 Å）。在第五个钾离子位点中，K⁺采取6配位几何构型，与6个氧离子原子配位，K–O键的键距分布范围为2.69~3.18 Å。存在2个非等价的磷离子(P5+)位点。在第一个磷离子位点中，P⁵⁺与4个氧离子原子配位，形成PO₄四面体，该四面体与2个KO₆八面体共享顶点、与2个等价的PO₄四面体共享顶点，同时与1个KO₁₂立方八面体共享棱边。共顶点的八面体倾斜角范围为47°~53°，其中存在2条较短的P–O键（键长1.50 Å）与2条较长的P–O键（键长1.63 Å）。在第二个磷离子位点中，P⁵⁺与4个氧离子原子配位，形成PO₄四面体，该四面体与1个KO₁₂立方八面体共享顶点、与3个KO₆八面体共享顶点，同时与2个等价的PO₄四面体共享顶点。共顶点的八面体倾斜角范围为50°~76°，P–O键的键距分布范围为1.50~1.64 Å。存在6个非等价的氧离子(O2-)位点。在第一个氧离子位点中，O²⁻采取畸变的120°弯折配位几何，与1个钾离子和2个磷离子原子成键。在第二个氧离子位点中，O²⁻采取畸变单键配位几何，与3个钾离子和1个磷离子原子成键。在第三个氧离子位点中，O²⁻采取畸变单键配位几何，与2个钾离子和1个磷离子原子成键。在第四个氧离子位点中，O²⁻采取畸变单键配位几何，与3个钾离子和1个磷离子原子成键。在第五个氧离子位点中，O²⁻采取2配位几何构型，与1个钾离子和2个磷离子原子成键。在第六个氧离子位点中，O²⁻采取畸变单键配位几何，与3个钾离子和1个磷离子原子成键。