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.