Materials Data on Sb5PO10 by Materials Project

Sb5PO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.29 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.24 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.67 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.35 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom.

五锑十氧磷酸盐（Sb5PO10）以正交晶系（orthorhombic）P2₁2₁2₁空间群结晶，其结构为三维网状骨架。体系中存在5种不等价的锑(III)（Sb³+）配位位点：在首个锑(III)配位位点中，锑(III)以类矩形跷跷板几何构型与4个氧阴离子（O2-）配位，Sb-O键长分布范围为1.97~2.29 Å；在第二个锑(III)配位位点中，锑(III)以畸变T型几何构型与3个氧阴离子配位，Sb-O键长分布范围为1.99~2.02 Å；在第三个锑(III)配位位点中，锑(III)以类矩形跷跷板几何构型与4个氧阴离子配位，Sb-O键长分布范围为2.01~2.24 Å；在第四个锑(III)配位位点中，锑(III)以5配位几何构型与5个氧阴离子配位，Sb-O键长分布范围为1.99~2.67 Å；在第五个锑(III)配位位点中，锑(III)以4配位几何构型与4个氧阴离子配位，Sb-O键长分布范围为2.03~2.35 Å。
磷(V)（P5+）以四面体几何构型与4个氧阴离子配位，P-O键长分布范围为1.55~1.59 Å。
体系中共存在10种不等价的氧阴离子配位位点：1. 首个氧阴离子位点中，氧阴离子以平面三角几何构型与3个锑(III)原子配位；2. 第二个氧阴离子位点中，氧阴离子以畸变平面三角几何构型与3个锑(III)原子配位；3. 第三个氧阴离子位点中，氧阴离子以120°弯曲几何构型分别与1个锑(III)原子和1个磷(V)原子配位；4. 第四个氧阴离子位点中，氧阴离子以畸变单键几何构型分别与1个锑(III)原子和1个磷(V)原子配位；5. 第五个氧阴离子位点中，氧阴离子以120°弯曲几何构型与2个锑(III)原子配位；6. 第六个氧阴离子位点中，氧阴离子以畸变120°弯曲几何构型与2个锑(III)原子配位；7. 第七个氧阴离子位点中，氧阴离子以畸变非共面三角几何构型与3个锑(III)原子配位；8. 第八个氧阴离子位点中，氧阴离子以畸变150°弯曲几何构型分别与1个锑(III)原子和1个磷(V)原子配位；9. 第九个氧阴离子位点中，氧阴离子以3配位几何构型与3个锑(III)原子配位；10. 第十个氧阴离子位点中，氧阴离子以畸变150°弯曲几何构型分别与1个锑(III)原子和1个磷(V)原子配位。