Materials Data on Na3PO4 by Materials Project

Na3PO4 is Enargite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.33 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.40 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.34 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.34 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.33 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four PO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.39 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 twelve NaO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is one shorter (1.56 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one P5+ atom.

磷酸钠（Na₃PO₄）具有硫砷铜矿（Enargite）型结构，结晶于三斜晶系P1空间群。该结构为三维骨架结构。存在6种不等价的Na⁺位点。在第一个Na⁺位点中，Na⁺与4个O²⁻原子配位，形成NaO₄四面体，该四面体与4个PO₄四面体以及8个NaO₄四面体共享顶点，Na-O键长分布范围为2.26~2.33 Å。在第二个Na⁺位点中，Na⁺与4个O²⁻原子配位，形成NaO₄四面体，该四面体与4个PO₄四面体以及8个NaO₄四面体共享顶点，Na-O键长分布范围为2.31~2.40 Å。在第三个Na⁺位点中，Na⁺与4个O²⁻原子配位，形成NaO₄四面体，该四面体与4个PO₄四面体以及8个NaO₄四面体共享顶点，Na-O键长分布范围为2.26~2.34 Å。在第四个Na⁺位点中，Na⁺与4个O²⁻原子配位，形成NaO₄四面体，该四面体与4个PO₄四面体以及8个NaO₄四面体共享顶点，Na-O键长分布范围为2.26~2.34 Å。在第五个Na⁺位点中，Na⁺与4个O²⁻原子配位，形成NaO₄四面体，该四面体与4个PO₄四面体以及8个NaO₄四面体共享顶点，Na-O键长分布范围为2.26~2.33 Å。在第六个Na⁺位点中，Na⁺与4个O²⁻原子配位，形成NaO₄四面体，该四面体与4个PO₄四面体以及8个NaO₄四面体共享顶点，Na-O键长分布范围为2.29~2.39 Å。存在2种不等价的P⁵⁺位点。在第一个P⁵⁺位点中，P⁵⁺与4个O²⁻原子配位形成PO₄四面体，该四面体与12个NaO₄四面体共享顶点，其P-O键长分为两组：2个较短键长（1.56 Å）与2个较长键长（1.57 Å）。在第二个P⁵⁺位点中，P⁵⁺与4个O²⁻原子配位形成PO₄四面体，该四面体与12个NaO₄四面体共享顶点，其P-O键长为1个较短键长（1.56 Å）与3个较长键长（1.57 Å）。存在8种不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻采取畸变矩形跷跷板型配位几何，与3个Na⁺以及1个P⁵⁺原子配位。在第二个O²⁻位点中，O²⁻采取畸变三角锥型配位几何，与3个Na⁺以及1个P⁵⁺原子配位。在第三个O²⁻位点中，O²⁻采取畸变矩形跷跷板型配位几何，与3个Na⁺以及1个P⁵⁺原子配位。在第四个O²⁻位点中，O²⁻采取畸变矩形跷跷板型配位几何，与3个Na⁺以及1个P⁵⁺原子配位。在第五个O²⁻位点中，O²⁻采取畸变矩形跷跷板型配位几何，与3个Na⁺以及1个P⁵⁺原子配位。在第六个O²⁻位点中，O²⁻采取畸变矩形跷跷板型配位几何，与3个Na⁺以及1个P⁵⁺原子配位。在第七个O²⁻位点中，O²⁻采取畸变矩形跷跷板型配位几何，与3个Na⁺以及1个P⁵⁺原子配位。在第八个O²⁻位点中，O²⁻采取畸变三角锥型配位几何，与3个Na⁺以及1个P⁵⁺原子配位。