Materials Data on Nd2Si2O7 by Materials Project

Abstract

Nd2Si2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–3.03 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.66 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.86 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom.