Materials Data on Pr8Br13N3O by Materials Project

Abstract

Pr8N3OBr13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two N3- and five Br1- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 2.92–3.27 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.33 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 2.91–3.21 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.31 Å. The Pr–O bond length is 2.39 Å. There are a spread of Pr–Br bond distances ranging from 3.04–3.24 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.30 Å. The Pr–O bond length is 2.40 Å. There are a spread of Pr–Br bond distances ranging from 3.03–3.33 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and six Br1- atoms. There are one shorter (2.34 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.41 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and six Br1- atoms. There are one shorter (2.33 Å) and one longer (2.44 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 3.08–3.41 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Br1- atoms. The Pr–N bond length is 2.30 Å. The Pr–O bond length is 2.43 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.36 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and five Br1- atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Br bond distances ranging from 2.96–3.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share an edgeedge with one NPr4 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the second N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share an edgeedge with one NPr4 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the third N3- site, N3- is bonded to four Pr3+ atoms to form edge-sharing NPr4 tetrahedra. O2- is bonded to four Pr3+ atoms to form distorted OPr4 tetrahedra that share edges with two NPr4 tetrahedra. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the twelfth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.