DOE OSTI2020
Zr4Ni2H9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.19 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Zr–H bond distances ranging from 2.08–2.17 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.03–2.16 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.22 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.04–2.17 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.21 Å. In the seventh Zr site, Zr is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Zr–H bond distances ranging from 2.08–2.17 Å. In the eighth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.05–2.20 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted T-shaped geometry to three H atoms. There is one shorter (1.63 Å) and two longer (1.64 Å) Ni–H bond length. In the second Ni site, Ni is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a distorted T-shaped geometry to three H atoms. There is one shorter (1.63 Å) and two longer (1.64 Å) Ni–H bond length. In the fourth Ni site, Ni is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) Ni–H bond length. There are eighteen inequivalent H sites. In the first H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the second H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the third H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the fourth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the fifth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the sixth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the seventh H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with thirteen HZr4 tetrahedra and edges with four HZr3Ni tetrahedra. In the eighth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the ninth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the tenth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the eleventh H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the twelfth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with fourteen HZr4 tetrahedra and edges with six HZr3Ni tetrahedra. In the thirteenth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with fourteen HZr3Ni tetrahedra and edges with six HZr4 tetrahedra. In the fourteenth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the fifteenth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the sixteenth H site, H is bonded to three Zr and one Ni atom to form a mixture of distorted edge and corner-sharing HZr3Ni tetrahedra. In the seventeenth H site, H is bonded to three Zr and one Ni atom to form a mixture of distorted edge and corner-sharing HZr3Ni tetrahedra. In the eighteenth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra.