Materials Data on Te7As5I by Materials Project

As5Te7I crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent As+1.80+ sites. In the first As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to three Te+1.14- and one I1- atom. There are a spread of As–Te bond distances ranging from 2.73–3.03 Å. The As–I bond length is 3.22 Å. In the second As+1.80+ site, As+1.80+ is bonded in a 4-coordinate geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.70–3.44 Å. In the third As+1.80+ site, As+1.80+ is bonded in a see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.69–3.21 Å. In the fourth As+1.80+ site, As+1.80+ is bonded in a distorted T-shaped geometry to two Te+1.14- and one I1- atom. There are one shorter (2.67 Å) and one longer (2.98 Å) As–Te bond lengths. The As–I bond length is 3.43 Å. In the fifth As+1.80+ site, As+1.80+ is bonded in a rectangular see-saw-like geometry to four Te+1.14- atoms. There are a spread of As–Te bond distances ranging from 2.81–3.06 Å. There are seven inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to two As+1.80+, two Te+1.14-, and one I1- atom. There are one shorter (2.88 Å) and one longer (3.47 Å) Te–Te bond lengths. The Te–I bond length is 3.89 Å. In the second Te+1.14- site, Te+1.14- is bonded in a 7-coordinate geometry to three As+1.80+, three Te+1.14-, and one I1- atom. There are a spread of Te–Te bond distances ranging from 2.94–3.83 Å. The Te–I bond length is 4.09 Å. In the third Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to two As+1.80+ and two Te+1.14- atoms. There are one shorter (2.97 Å) and one longer (3.17 Å) Te–Te bond lengths. In the fourth Te+1.14- site, Te+1.14- is bonded in a distorted square pyramidal geometry to three As+1.80+, one Te+1.14-, and one I1- atom. The Te–I bond length is 3.48 Å. In the fifth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+, two Te+1.14-, and one I1- atom. The Te–Te bond length is 3.23 Å. The Te–I bond length is 3.64 Å. In the sixth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to three As+1.80+ and three Te+1.14- atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to one As+1.80+, three Te+1.14-, and one I1- atom. The Te–I bond length is 3.45 Å. I1- is bonded in a 6-coordinate geometry to two As+1.80+ and five Te+1.14- atoms.

As₅Te₇I结晶于三斜晶系P1空间群，其结构为三维框架。存在5个不等价的As⁺¹.⁸⁰⁺位点：
1. 首个As⁺¹.⁸⁰⁺位点中，As⁺¹.⁸⁰⁺采取矩形跷跷板型配位几何，与3个Te⁺¹.¹⁴⁻原子和1个I¹⁻原子成键。As-Te键长分布范围为2.73~3.03 Å，As-I键长为3.22 Å。
2. 第二个As⁺¹.⁸⁰⁺位点中，As⁺¹.⁸⁰⁺采取四配位几何构型，与4个Te⁺¹.¹⁴⁻原子成键。As-Te键长分布范围为2.70~3.44 Å。
3. 第三个As⁺¹.⁸⁰⁺位点中，As⁺¹.⁸⁰⁺采取跷跷板型配位几何，与4个Te⁺¹.¹⁴⁻原子成键。As-Te键长分布范围为2.69~3.21 Å。
4. 第四个As⁺¹.⁸⁰⁺位点中，As⁺¹.⁸⁰⁺采取畸变T型配位几何，与2个Te⁺¹.¹⁴⁻原子和1个I¹⁻原子成键。其中存在一组较短的As-Te键长（2.67 Å）与一组较长的As-Te键长（2.98 Å），As-I键长为3.43 Å。
5. 第五个As⁺¹.⁸⁰⁺位点中，As⁺¹.⁸⁰⁺采取矩形跷跷板型配位几何，与4个Te⁺¹.¹⁴⁻原子成键。As-Te键长分布范围为2.81~3.06 Å。

存在7个不等价的Te⁺¹.¹⁴⁻位点：
1. 首个Te⁺¹.¹⁴⁻位点中，Te⁺¹.¹⁴⁻采取配位数为1的配位几何构型，与2个As⁺¹.⁸⁰⁺、2个Te⁺¹.¹⁴⁻及1个I¹⁻原子成键。存在一组较短的Te-Te键长（2.88 Å）与一组较长的Te-Te键长（3.47 Å），Te-I键长为3.89 Å。
2. 第二个Te⁺¹.¹⁴⁻位点中，Te⁺¹.¹⁴⁻采取配位数为7的配位几何构型，与3个As⁺¹.⁸⁰⁺、3个Te⁺¹.¹⁴⁻及1个I¹⁻原子成键。Te-Te键长分布范围为2.94~3.83 Å，Te-I键长为4.09 Å。
3. 第三个Te⁺¹.¹⁴⁻位点中，Te⁺¹.¹⁴⁻采取配位数为2的配位几何构型，与2个As⁺¹.⁸⁰⁺及2个Te⁺¹.¹⁴⁻原子成键。存在一组较短的Te-Te键长（2.97 Å）与一组较长的Te-Te键长（3.17 Å）。
4. 第四个Te⁺¹.¹⁴⁻位点中，Te⁺¹.¹⁴⁻采取畸变四方锥配位几何构型，与3个As⁺¹.⁸⁰⁺、1个Te⁺¹.¹⁴⁻及1个I¹⁻原子成键。Te-I键长为3.48 Å。
5. 第五个Te⁺¹.¹⁴⁻位点中，Te⁺¹.¹⁴⁻采取配位数为6的配位几何构型，与3个As⁺¹.⁸⁰⁺、2个Te⁺¹.¹⁴⁻及1个I¹⁻原子成键。Te-Te键长为3.23 Å，Te-I键长为3.64 Å。
6. 第六个Te⁺¹.¹⁴⁻位点中，Te⁺¹.¹⁴⁻采取配位数为6的配位几何构型，与3个As⁺¹.⁸⁰⁺及3个Te⁺¹.¹⁴⁻原子成键。
7. 第七个Te⁺¹.¹⁴⁻位点中，Te⁺¹.¹⁴⁻采取配位数为2的配位几何构型，与1个As⁺¹.⁸⁰⁺、3个Te⁺¹.¹⁴⁻及1个I¹⁻原子成键。Te-I键长为3.45 Å。

I¹⁻采取配位数为6的配位几何构型，与2个As⁺¹.⁸⁰⁺及5个Te⁺¹.¹⁴⁻原子成键。