Materials Data on Zr24P8H by Materials Project

Zr24P8H crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two P atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two P atoms. There are one shorter (2.74 Å) and one longer (2.79 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 1-coordinate geometry to two P and one H atom. There are one shorter (2.72 Å) and one longer (2.79 Å) Zr–P bond lengths. The Zr–H bond length is 2.05 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to two P and one H atom. There are one shorter (2.74 Å) and one longer (2.77 Å) Zr–P bond lengths. The Zr–H bond length is 2.05 Å. In the fifth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the sixth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the seventh Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the eighth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the ninth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.88 Å. In the tenth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.69–2.88 Å. In the eleventh Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.86 Å. In the twelfth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.86 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. H is bonded in a tetrahedral geometry to four Zr atoms.