Materials Data on Te(AsO2)2 by Materials Project

Abstract

(AsO2)2(AsO3)2Te(AsO2)3As5Te5O8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two AsO2 clusters; one AsO3 cluster; one Te(AsO2)3 ribbon oriented in the (0, 1, 0) direction; and one As5Te5O8 sheet oriented in the (0, 0, 1) direction. In each AsO2 cluster, As5+ is bonded in a 5-coordinate geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. In the AsO3 cluster, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.86 Å) and one longer (1.89 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. The O–O bond length is 1.54 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. The O–O bond length is 1.53 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ and one O2- atom. In the Te(AsO2)3 ribbon, there are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.83 Å) As–O bond length. In the third As5+ site, As5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. Te2- is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.20 Å) Te–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one Te2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one O2- atom. The O–O bond length is 1.48 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Te2- and one O2- atom. In the As5Te5O8 sheet, there are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.87 Å. In the second As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one O2- atom. There are one shorter (2.77 Å) and two longer (2.78 Å) As–Te bond lengths. The As–O bond length is 2.61 Å. In the third As5+ site, As5+ is bonded in a 1-coordinate geometry to three Te2- and three O2- atoms. There are a spread of As–Te bond distances ranging from 2.83–2.94 Å. There are a spread of As–O bond distances ranging from 2.20–2.59 Å. In the fourth As5+ site, As5+ is bonded in a 1-coordinate geometry to one O2- atom. The As–O bond length is 2.50 Å. In the fifth As5+ site, As5+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.91 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to one As5+ and two equivalent O2- atoms. There are one shorter (2.42 Å) and one longer (2.62 Å) Te–O bond lengths. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to three As5+ and three O2- atoms. There are a spread of Te–O bond distances ranging from 2.65–3.37 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent As5+ and four O2- atoms. There are a spread of Te–O bond distances ranging from 2.59–3.29 Å. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 2.45–3.14 Å. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one O2- atom. The Te–O bond length is 2.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Te2- and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three As5+, one Te2-, and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two As5+ and one O2- atom. The O–O bond length is 1.38 Å. In the fifth O2- site, O2- is bonded to three Te2- and one O2- atom to form distorted corner-sharing OTe3O trigonal pyramids. In the sixth O2- site, O2- is bonded to three Te2- and one O2- atom to form distorted corner-sharing OTe3O tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ and one O2- atom. The O–O bond length is 1.44 Å. In the eighth O2- site, O2- is bonded to three Te2- and one O2- atom to form distorted corner-sharing OTe3O tetrahedra.