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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr3Si2ClO8 by Materials Project

Pr3Si2O8Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.46–2.90 Å. The Pr–Cl bond length is 2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.57–2.70 Å. The Pr–Cl bond length is 2.93 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si2Cl3O7 by Materials Project

Pr3Si2O7Cl3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.95 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.25 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.55 Å. There are a spread of Pr–Cl bond distances ranging from 2.84–3.39 Å. There are two 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 1.62–1.66 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 1.62–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and two Si4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗