DOI: 10.17188/1757138
title: Materials Data on Pr5Te7MoCl3O23 by Materials Project

description: Pr5MoTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.59 Å. The Pr–Cl bond length is 3.07 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.59 Å. The Pr–Cl bond length is 3.06 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.00 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.98 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.29 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.29 Å. In the third Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are one shorter (3.25 Å) and one longer (3.37 Å) Te–Cl bond lengths. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. The Te–Cl bond length is 3.22 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. The Te–Cl bond length is 3.45 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are one shorter (3.24 Å) and one longer (3.40 Å) Te–Cl bond lengths. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. There are one shorter (3.22 Å) and one longer (3.39 Å) Te–Cl bond lengths. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.48 Å) and one longer (3.53 Å) O–Cl bond lengths. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.53 Å) O–Cl bond lengths. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.29 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.40 Å. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.43 Å. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Te4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ and two equivalent O2- atoms.