Materials Data on LiYb8Ge13 by Materials Project

LiYb8Ge13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to one Yb and eight Ge atoms. The Li–Yb bond length is 3.30 Å. There are a spread of Li–Ge bond distances ranging from 2.69–2.86 Å. There are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.07–3.39 Å. In the second Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.50 Å. In the third Yb site, Yb is bonded in a 11-coordinate geometry to one Li and ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.10–3.42 Å. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.27 Å. In the fifth Yb site, Yb is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.96–3.33 Å. In the sixth Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.02–3.22 Å. In the seventh Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.88–3.16 Å. In the eighth Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.25 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Yb, and two Ge atoms. There are one shorter (2.52 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Yb, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Li, five Yb, and two Ge atoms. There are one shorter (2.59 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, four Yb, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.59–2.86 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to seven Yb and two Ge atoms. The Ge–Ge bond length is 2.57 Å. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms. The Ge–Ge bond length is 2.57 Å. In the ninth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the tenth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. The Ge–Ge bond length is 2.59 Å. In the eleventh Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms.

LiYb₈Ge₁₃晶体属于单斜晶系（monoclinic）的P2₁/c空间群，其结构为三维网状结构。锂（Li）采取八配位配位几何，与1个镱（Yb）原子和8个锗（Ge）原子成键，Li-Yb键长为3.30 Å，Li-Ge键的键长分布范围为2.69~2.86 Å。该晶体存在8个非等价的Yb位点：
1. 第一个Yb位点：Yb采取九配位配位几何，与9个Ge原子成键，Yb-Ge键的键长分布范围为3.07~3.39 Å。
2. 第二个Yb位点：Yb采取十配位配位几何，与10个Ge原子成键，Yb-Ge键的键长分布范围为3.04~3.50 Å。
3. 第三个Yb位点：Yb采取十一配位配位几何，与1个Li原子和10个Ge原子成键，Yb-Ge键的键长分布范围为3.10~3.42 Å。
4. 第四个Yb位点：Yb采取九配位配位几何，与9个Ge原子成键，Yb-Ge键的键长分布范围为3.04~3.27 Å。
5. 第五个Yb位点：Yb采取五配位配位几何，与9个Ge原子成键，Yb-Ge键的键长分布范围为2.96~3.33 Å。
6. 第六个Yb位点：Yb采取九配位配位几何，与9个Ge原子成键，Yb-Ge键的键长分布范围为3.02~3.22 Å。
7. 第七个Yb位点：Yb采取八配位配位几何，与8个Ge原子成键，Yb-Ge键的键长分布范围为2.88~3.16 Å。
8. 第八个Yb位点：Yb采取九配位配位几何，与9个Ge原子成键，Yb-Ge键的键长分布范围为2.93~3.25 Å。
该晶体同时存在13个非等价的Ge位点：
1. 第一个Ge位点：Ge采取八配位配位几何，与6个Yb原子和2个Ge原子成键，存在键长分别为2.50 Å（短）和2.57 Å（长）的Ge-Ge键。
2. 第二个Ge位点：Ge采取九配位配位几何，与1个Li原子、6个Yb原子和2个Ge原子成键，存在键长分别为2.52 Å（短）和2.69 Å（长）的Ge-Ge键。
3. 第三个Ge位点：Ge采取九配位配位几何，与1个Li原子、6个Yb原子和2个Ge原子成键，Ge-Ge键长为2.68 Å。
4. 第四个Ge位点：Ge采取八配位配位几何，与1个Li原子、5个Yb原子和2个Ge原子成键，存在键长分别为2.59 Å（短）和2.79 Å（长）的Ge-Ge键。
5. 第五个Ge位点：Ge采取九配位配位几何，与2个等价的Li原子、4个Yb原子和3个Ge原子成键，Ge-Ge键的键长分布范围为2.59~2.86 Å。
6. 第六个Ge位点：Ge采取九配位配位几何，与1个Li原子、5个Yb原子和3个Ge原子成键，Ge-Ge键长为2.60 Å。
7. 第七个Ge位点：Ge采取九配位配位几何，与7个Yb原子和2个Ge原子成键，Ge-Ge键长为2.57 Å。
8. 第八个Ge位点：Ge采取九配位配位几何，与1个Li原子、5个Yb原子和3个Ge原子成键，Ge-Ge键长为2.57 Å。
9. 第九个Ge位点：Ge采取八配位配位几何，与6个Yb原子和2个Ge原子成键，存在键长分别为2.58 Å（短）和2.63 Å（长）的Ge-Ge键。
10. 第十个Ge位点：Ge采取八配位配位几何，与6个Yb原子和2个Ge原子成键，Ge-Ge键长为2.59 Å。
11. 第十一个Ge位点：Ge采取八配位配位几何，与6个Yb原子和2个Ge原子成键。
12. 第十二个Ge位点：Ge采取八配位配位几何，与6个Yb原子和2个Ge原子成键。
13. 第十三个Ge位点：Ge采取九配位配位几何，与1个Li原子、5个Yb原子和3个Ge原子成键。