Materials Data on Hf5ZrTe8 by Materials Project

Abstract

Hf5ZrTe8 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the second Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the third Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the fifth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–3.00 Å. In the sixth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the eighth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the ninth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.99 Å. In the tenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.98 Å. In the eleventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the twelfth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the thirteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.86–3.00 Å. In the fifteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the sixteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventeenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the eighteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the nineteenth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the twentieth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the second Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.00 Å. In the third Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the fourth Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.02 Å. There are thirty-two inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to three Hf and one Zr atom. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two Hf and two Zr atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the fifth Te site, Te is bonded to four Hf atoms to form distorted TeHf4 trigonal pyramids that share corners with two TeHf4Zr2 pentagonal pyramids, edges with three TeHf5Zr pentagonal pyramids, and an edgeedge with one TeHf4 trigonal pyramid. In the sixth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the seventh Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the eighth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the ninth Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid, an edgeedge with one TeHf4 trigonal pyramid, and faces with two TeHf4Zr2 pentagonal pyramids. In the tenth Te site, Te is bonded to four Hf and two Zr atoms to form distorted face-sharing TeHf4Zr2 pentagonal pyramids. In the eleventh Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid and faces with two TeHf4Zr2 pentagonal pyramids. In the twelfth Te site, Te is bonded to six Hf atoms to form distorted TeHf6 pentagonal pyramids that share edges with two TeHf4 trigonal pyramids and faces with two TeHf5Zr pentagonal pyramids. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the