Materials Data on Sr(H8O5)2 by Materials Project

Sr(H8O5)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Sr(H8O5)2 sheets oriented in the (0, 0, 1) direction. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.75 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.56 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the seventh O site, O is bonded in a water-like geometry to two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Sr and two H atoms.

Sr(H8O5)2 晶体属于单斜晶系Cc空间群。其结构为二维层状，包含两层沿(0, 0, 1)方向排布的Sr(H8O5)2片层。Sr原子以七配位几何构型与7个O原子成键，Sr-O键的键长分布范围为2.51~2.75 Å。

体系中存在16个不等价氢位点：
1. 第1个氢位点：H原子以单键配位几何与1个O原子结合，H-O键长为1.00 Å。
2. 第2个氢位点：H原子以单键配位几何与1个O原子结合，H-O键长为0.99 Å。
3. 第3个氢位点：H原子采用直线型配位几何与2个O原子成键，对应H-O键长分别为1.06 Å（较短）与1.46 Å（较长）。
4. 第4个氢位点：H原子以单键配位几何与1个O原子结合，H-O键长为0.99 Å。
5. 第5个氢位点：H原子以单键配位几何与1个O原子结合，H-O键长为0.99 Å。
6. 第6个氢位点：H原子采用直线型配位几何与2个O原子成键，对应H-O键长分别为1.05 Å（较短）与1.54 Å（较长）。
7. 第7个氢位点：H原子以单键配位几何与1个O原子结合，H-O键长为1.00 Å。
8. 第8个氢位点：H原子采用直线型配位几何与2个O原子成键，对应H-O键长分别为1.04 Å（较短）与1.56 Å（较长）。
9. 第9个氢位点：H原子以单键配位几何与1个O原子结合，H-O键长为0.98 Å。
10. 第10个氢位点：H原子以畸变单键配位几何与2个O原子成键，对应H-O键长分别为1.02 Å（较短）与1.64 Å（较长）。
11. 第11个氢位点：H原子以畸变直线型配位几何与2个O原子成键，对应H-O键长分别为1.03 Å（较短）与1.60 Å（较长）。
12. 第12个氢位点：H原子以单键配位几何与1个O原子结合，H-O键长为0.97 Å。
13. 第13个氢位点：H原子以畸变单键配位几何与2个O原子成键，对应H-O键长分别为1.01 Å（较短）与1.65 Å（较长）。
14. 第14个氢位点：H原子以单键配位几何与1个O原子结合，H-O键长为1.00 Å。
15. 第15个氢位点：H原子以单键配位几何与1个O原子结合，H-O键长为0.97 Å。
16. 第16个氢位点：H原子采用直线型配位几何与2个O原子成键，对应H-O键长分别为1.04 Å（较短）与1.54 Å（较长）。

体系中存在10个不等价氧位点：
1. 第1个氧位点：O原子采用四配位几何构型，与3个H原子及1个O原子成键，O-O键长为1.49 Å。
2. 第2个氧位点：O原子采用五配位几何构型，与4个H原子及1个O原子成键。
3. 第3个氧位点：O原子采用畸变类水配位几何构型，与1个Sr原子及2个H原子结合。
4. 第4个氧位点：O原子采用畸变类水配位几何构型，与1个Sr原子及2个H原子结合。
5. 第5个氧位点：O原子采用类水配位几何构型，与1个Sr原子及2个H原子结合。
6. 第6个氧位点：O原子采用类水配位几何构型，与1个Sr原子及2个H原子结合。
7. 第7个氧位点：O原子采用类水配位几何构型，与2个H原子结合。
8. 第8个氧位点：O原子采用畸变类水配位几何构型，与1个Sr原子及2个H原子结合。
9. 第9个氧位点：O原子采用类水配位几何构型，与1个Sr原子及2个H原子结合。
10. 第10个氧位点：O原子采用类水配位几何构型，与1个Sr原子及2个H原子结合。