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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(NO3)3 by Materials Project

Pr(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.63–2.69 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.62–2.81 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.56–2.77 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NO5)3 by Materials Project

(PrN3O14)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrogen peroxide molecule and two PrN3O14 clusters. In each PrN3O14 cluster, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.98 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Pr and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Pr and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Pr and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Pr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6N8O33 by Materials Project

Pr6N8O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.66 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.64 Å. In the third Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.80 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Pr and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted L-shaped geometry to one Pr and one N atom. In the twelfth O site, O is bonded in a distorted linear geometry to two equivalent Pr atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Pr and one N atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom.

36 MATERIALS SCIENCE↗