DOE OSTI2020
Yb2Fe12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve Fe and six P atoms. There are a spread of Yb–Fe bond distances ranging from 2.98–3.11 Å. There are two shorter (2.85 Å) and four longer (2.86 Å) Yb–P bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are a spread of Yb–Fe bond distances ranging from 2.96–3.05 Å. There are four shorter (2.81 Å) and two longer (2.82 Å) Yb–P bond lengths. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the second Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.28 Å. In the third Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.28 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded to one Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.12–2.26 Å. In the fifth Fe site, Fe is bonded to one Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.12–2.26 Å. In the sixth Fe site, Fe is bonded to one Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYbP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.12–2.26 Å. In the seventh Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. In the eighth Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the ninth Fe site, Fe is bonded to three Yb and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeYb3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.26 Å) and four longer (2.49 Å) Fe–P bond lengths. In the eleventh Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.26 Å) and four longer (2.49 Å) Fe–P bond lengths. In the twelfth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.26 Å) and four longer (2.49 Å) Fe–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.