Materials Data on Zr2Cr30P19 by Materials Project
Zr2Cr30P19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to six equivalent Cr and six equivalent P atoms. All Zr–Cr bond lengths are 2.96 Å. All Zr–P bond lengths are 2.75 Å. In the second Zr site, Zr is bonded to six equivalent Cr and six equivalent P atoms to form distorted ZrCr6P6 cuboctahedra that share edges with six equivalent CrZr2P4 tetrahedra and faces with two equivalent ZrCr6P6 cuboctahedra. All Zr–Cr bond lengths are 2.96 Å. All Zr–P bond lengths are 2.76 Å. There are ten inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Zr and four P atoms to form a mixture of distorted face, edge, and corner-sharing CrZr2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.28–2.36 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.47 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.46 Å. In the fourth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.27–2.39 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.44–2.53 Å. In the sixth Cr site, Cr is bonded to two equivalent Zr and four P atoms to form distorted CrZr2P4 tetrahedra that share corners with four equivalent CrZr2P4 tetrahedra, edges with two equivalent ZrCr6P6 cuboctahedra, edges with two equivalent CrZr2P4 tetrahedra, and faces with two equivalent CrZr2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.27–2.36 Å. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.47 Å. In the eighth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.48 Å. In the ninth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are two shorter (2.30 Å) and three longer (2.35 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.51 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to two equivalent Zr and six Cr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent Zr and six Cr atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.