DOE OSTI2020
Nd2Mo2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.63 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.62 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.61 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.62 Å. There are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 2.04–2.11 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 2.04–2.11 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 2.05–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mo4+ atoms. In the third O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.