Materials Data on Cd8Cu7P30 by Materials Project

Cu7Cd8P30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.43+ sites. In the first Cu+1.43+ site, Cu+1.43+ is bonded to four P+0.87- atoms to form CuP4 tetrahedra that share corners with twelve PCdCuP2 tetrahedra. There are two shorter (2.33 Å) and two longer (2.34 Å) Cu–P bond lengths. In the second Cu+1.43+ site, Cu+1.43+ is bonded to four P+0.87- atoms to form CuP4 tetrahedra that share corners with twelve PCdCuP2 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) Cu–P bond lengths. In the third Cu+1.43+ site, Cu+1.43+ is bonded to four P+0.87- atoms to form CuP4 tetrahedra that share corners with twelve PCdCuP2 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Cu–P bond lengths. In the fourth Cu+1.43+ site, Cu+1.43+ is bonded in a trigonal non-coplanar geometry to three P+0.87- atoms. There are two shorter (2.30 Å) and one longer (2.33 Å) Cu–P bond lengths. In the fifth Cu+1.43+ site, Cu+1.43+ is bonded in a trigonal non-coplanar geometry to three P+0.87- atoms. All Cu–P bond lengths are 2.32 Å. In the sixth Cu+1.43+ site, Cu+1.43+ is bonded in a trigonal non-coplanar geometry to three P+0.87- atoms. All Cu–P bond lengths are 2.32 Å. In the seventh Cu+1.43+ site, Cu+1.43+ is bonded in a trigonal non-coplanar geometry to three P+0.87- atoms. There are a spread of Cu–P bond distances ranging from 2.28–2.31 Å. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.66 Å. In the second Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.66 Å. In the third Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.67 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.65 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.65 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are one shorter (2.54 Å) and two longer (2.66 Å) Cd–P bond lengths. In the seventh Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are two shorter (2.56 Å) and one longer (2.65 Å) Cd–P bond lengths. In the eighth Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three P+0.87- atoms. There are a spread of Cd–P bond distances ranging from 2.56–2.65 Å. There are thirty inequivalent P+0.87- sites. In the first P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.19–2.22 Å. In the second P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.19–2.22 Å. In the third P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.22 Å) P–P bond lengths. In the fourth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.20–2.22 Å. In the fifth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.19–2.22 Å. In the sixth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.22 Å) P–P bond lengths. In the seventh P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.22 Å) P–P bond lengths. In the eighth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are two shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the ninth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.22 Å) P–P bond lengths. In the tenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.20 Å) P–P bond lengths. In the eleventh P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.20 Å) P–P bond lengths. In the twelfth P+0.87- site, P+0.87- is bonded to one Cu+1.43+ and three P+0.87- atoms to form corner-sharing PCuP3 tetrahedra. There are one shorter (2.19 Å) and two longer (2.20 Å) P–P bond lengths. In the thirteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the fourteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the fifteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the sixteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the seventeenth P+0.87- site, P+0.87- is bonded to two Cu+1.43+ and two P+0.87- atoms to form PCu2P2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the eighteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the nineteenth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCd2P2 tetrahedra. In the twentieth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-first P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-second P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-third P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form distorted PCdCuP2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-fourth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-fifth P+0.87- site, P+0.87- is bonded to one Cu+1.43+, one Cd2+, and two P+0.87- atoms to form distorted PCdCuP2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCd2P2 tetrahedra. In the twenty-sixth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-seventh P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-eighth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the twenty-ninth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra. In the thirtieth P+0.87- site, P+0.87- is bonded to two Cd2+ and two P+0.87- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with eight PCdCuP2 tetrahedra.

Cu₇Cd₈P₃₀ 结晶于三斜晶系P1空间群，整体为三维框架结构。体系中存在7个不等价的Cu⁺1.43+晶位，具体配位情况如下：
1. 第一类Cu⁺1.43+晶位：Cu⁺1.43+与4个P⁺0.87-原子配位，形成CuP₄四面体，该四面体与12个PCdCuP₂四面体共享顶点。Cu-P键长分为两组，2个较短键长为2.33 Å，2个较长键长为2.34 Å。
2. 第二类Cu⁺1.43+晶位：Cu⁺1.43+与4个P⁺0.87-原子配位，形成CuP₄四面体，该四面体与12个PCdCuP₂四面体共享顶点。Cu-P键长分为两组，1个较短键长为2.32 Å，3个较长键长为2.33 Å。
3. 第三类Cu⁺1.43+晶位：Cu⁺1.43+与4个P⁺0.87-原子配位，形成CuP₄四面体，该四面体与12个PCdCuP₂四面体共享顶点。Cu-P键长分为两组，1个较短键长为2.33 Å，3个较长键长为2.34 Å。
4. 第四类Cu⁺1.43+晶位：Cu⁺1.43+以三角非共面配位模式与3个P⁺0.87-原子结合，Cu-P键长分为两组，2个较短键长为2.30 Å，1个较长键长为2.33 Å。
5. 第五类Cu⁺1.43+晶位：Cu⁺1.43+以三角非共面配位模式与3个P⁺0.87-原子结合，所有Cu-P键长均为2.32 Å。
6. 第六类Cu⁺1.43+晶位：Cu⁺1.43+以三角非共面配位模式与3个P⁺0.87-原子结合，所有Cu-P键长均为2.32 Å。
7. 第七类Cu⁺1.43+晶位：Cu⁺1.43+以三角非共面配位模式与3个P⁺0.87-原子结合，Cu-P键长分布范围为2.28~2.31 Å。

体系中另有8个不等价的Cd²+晶位，具体配位情况如下：
1. 第一类Cd²+晶位：Cd²+以3配位模式与3个P⁺0.87-原子结合，Cd-P键长分布范围为2.57~2.66 Å。
2. 第二类Cd²+晶位：Cd²+以3配位模式与3个P⁺0.87-原子结合，Cd-P键长分布范围为2.56~2.66 Å。
3. 第三类Cd²+晶位：Cd²+以3配位模式与3个P⁺0.87-原子结合，Cd-P键长分布范围为2.56~2.67 Å。
4. 第四类Cd²+晶位：Cd²+以3配位模式与3个P⁺0.87-原子结合，Cd-P键长分布范围为2.56~2.65 Å。
5. 第五类Cd²+晶位：Cd²+以3配位模式与3个P⁺0.87-原子结合，Cd-P键长分布范围为2.56~2.65 Å。
6. 第六类Cd²+晶位：Cd²+以3配位模式与3个P⁺0.87-原子结合，Cd-P键长分为两组，1个较短键长为2.54 Å，2个较长键长为2.66 Å。
7. 第七类Cd²+晶位：Cd²+以3配位模式与3个P⁺0.87-原子结合，Cd-P键长分为两组，2个较短键长为2.56 Å，1个较长键长为2.65 Å。
8. 第八类Cd²+晶位：Cd²+以3配位模式与3个P⁺0.87-原子结合，Cd-P键长分布范围为2.56~2.65 Å。

体系中还存在30个不等价的P⁺0.87-晶位，可分为两大类进行描述：
第一大类（第1至12个P⁺0.87-晶位）：P⁺0.87-与1个Cu⁺1.43+及3个P⁺0.87-原子配位，形成共享顶点的PCuP₃四面体，各晶位的P-P键长参数如下：
- 第1、2、5个晶位：P-P键长分布范围为2.19~2.22 Å；
- 第3、6、7、9个晶位：P-P键长分为两组，1个较短键长为2.19 Å，2个较长键长为2.22 Å；
- 第4个晶位：P-P键长分布范围为2.20~2.22 Å；
- 第8个晶位：P-P键长分为两组，2个较短键长为2.21 Å，1个较长键长为2.23 Å；
- 第10、11、12个晶位：P-P键长分为两组，1个较短键长为2.19 Å，2个较长键长为2.20 Å。

第二大类（第13至30个P⁺0.87-晶位）：
1. 第13、14、15、16、18、20、21个P⁺0.87-晶位：P⁺0.87-与1个Cu⁺1.43+、1个Cd²+及2个P⁺0.87-原子配位，形成PCdCuP₂四面体。其中第13、14、15个晶位对应的四面体与2个等价CuP₄四面体及8个PCdCuP₂四面体共享顶点；第16、18、20、21个晶位对应的四面体与2个CuP₄四面体及8个PCdCuP₂四面体共享顶点。
2. 第17个P⁺0.87-晶位：P⁺0.87-与2个Cu⁺1.43+及2个P⁺0.87-原子配位，形成PCu₂P₂四面体，该四面体与2个CuP₄四面体及8个PCdCuP₂四面体共享顶点。
3. 第19个P⁺0.87-晶位：P⁺0.87-与1个Cu⁺1.43+、1个Cd²+及2个P⁺0.87-原子配位，形成PCdCuP₂四面体，该四面体与2个CuP₄四面体及8个PCd₂P₂四面体共享顶点。
4. 第22、24个P⁺0.87-晶位：P⁺0.87-与2个Cd²+及2个P⁺0.87-原子配位，形成PCd₂P₂四面体，该四面体与2个CuP₄四面体及8个PCdCuP₂四面体共享顶点。
5. 第23个P⁺0.87-晶位：P⁺0.87-与1个Cu⁺1.43+、1个Cd²+及2个P⁺0.87-原子配位，形成畸变PCdCuP₂四面体，该四面体与2个CuP₄四面体及8个PCdCuP₂四面体共享顶点。
6. 第25个P⁺0.87-晶位：P⁺0.87-与1个Cu⁺1.43+、1个Cd²+及2个P⁺0.87-原子配位，形成畸变PCdCuP₂四面体，该四面体与2个等价CuP₄四面体及8个PCd₂P₂四面体共享顶点。
7. 第26、27、28、29、30个P⁺0.87-晶位：P⁺0.87-与2个Cd²+及2个P⁺0.87-原子配位，形成PCd₂P₂四面体，该四面体与2个等价CuP₄四面体及8个PCdCuP₂四面体共享顶点。