Materials Data on Zr9V9O2 by Materials Project

Abstract

Zr9V9O2 crystallizes in the monoclinic C2/m 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 six V and two equivalent O atoms. There are a spread of Zr–V bond distances ranging from 2.96–3.21 Å. Both Zr–O bond lengths are 2.34 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent O atoms. There are a spread of Zr–V bond distances ranging from 2.95–3.24 Å. Both Zr–O bond lengths are 2.33 Å. In the third Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent O atoms. There are a spread of Zr–V bond distances ranging from 2.94–3.25 Å. Both Zr–O bond lengths are 2.33 Å. In the fourth Zr site, Zr is bonded in a single-bond geometry to six V and one O atom. There are a spread of Zr–V bond distances ranging from 2.94–3.19 Å. The Zr–O bond length is 2.34 Å. In the fifth Zr site, Zr is bonded in a single-bond geometry to six V and one O atom. There are a spread of Zr–V bond distances ranging from 2.94–3.22 Å. The Zr–O bond length is 2.34 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to eight Zr and six V atoms. There are a spread of Zr–Zr bond distances ranging from 3.29–3.40 Å. There are a spread of Zr–V bond distances ranging from 2.92–3.18 Å. In the seventh Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two O atoms. There are a spread of Zr–V bond distances ranging from 2.95–3.22 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Zr–O bond lengths. In the eighth Zr site, Zr is bonded in a single-bond geometry to two equivalent Zr, six V, and one O atom. There are a spread of Zr–V bond distances ranging from 2.92–3.21 Å. The Zr–O bond length is 2.33 Å. In the ninth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two O atoms. There are a spread of Zr–V bond distances ranging from 2.95–3.22 Å. Both Zr–O bond lengths are 2.34 Å. In the tenth Zr site, Zr is bonded in a single-bond geometry to six V and one O atom. There are a spread of Zr–V bond distances ranging from 2.93–3.18 Å. The Zr–O bond length is 2.35 Å. In the eleventh Zr site, Zr is bonded in a single-bond geometry to one Zr, six V, and one O atom. There are a spread of Zr–V bond distances ranging from 2.92–3.21 Å. The Zr–O bond length is 2.34 Å. In the twelfth Zr site, Zr is bonded in a single-bond geometry to one Zr, six V, and one O atom. There are a spread of Zr–V bond distances ranging from 2.94–3.20 Å. The Zr–O bond length is 2.34 Å. There are fifteen inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.69–2.95 Å. In the second V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.68–2.96 Å. In the third V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.69–2.97 Å. In the fourth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.70–2.96 Å. In the fifth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are three shorter (2.70 Å) and two longer (2.95 Å) V–V bond lengths. In the sixth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.69–2.95 Å. In the seventh V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.70–2.96 Å. In the eighth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.71–3.00 Å. In the ninth V site, V is bonded in a 12-coordinate geometry to six Zr and six V atoms. There are a spread of V–V bond distances ranging from 2.69–2.96 Å. In the tenth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with six OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the eleventh V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with four equivalent OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the twelfth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with four equivalent OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the thirteenth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with four OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the fourteenth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with four OZr6 octahedra and faces with six VZr6V6 cuboctahedra. In the fifteenth V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share edges with three OZr6 octahedra and faces with six VZr6V6 cuboctahedra. There are three inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent OZr6 octahedra and edges with six VZr6V6 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. In the second O site, O is bonded to six Zr atoms to form OZr6 octahedra that share corners with two equivalent OZr6 octahedra and edges with six VZr6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. In the third O site, O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four OZr6 octahedra and edges with six VZr6V6 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°.