DOE OSTI2020
Nd5WTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.71 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.55 Å. The Nd–Cl bond length is 3.08 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.55 Å. The Nd–Cl bond length is 3.07 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.69 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.00 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 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 (1.88 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.27 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 (1.88 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.27 Å. In the third 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 1.89–1.98 Å. There are one shorter (3.23 Å) and one longer (3.40 Å) Te–Cl bond lengths. In the fourth 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 1.89–1.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Te–Cl bond lengths. 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 3.42 Å. In the sixth 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 1.89–2.17 Å. There are one shorter (3.24 Å) and one longer (3.39 Å) Te–Cl bond lengths. In the seventh 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 1.89–2.16 Å. The Te–Cl bond length is 3.22 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.49 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+, one Te4+, and two Cl1- atoms. There are one shorter (3.49 Å) and one longer (3.50 Å) O–Cl bond lengths. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+, one Te4+, and two Cl1- atoms. There are one shorter (3.48 Å) and one longer (3.50 Å) O–Cl bond lengths. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six O2- atoms. In the second Cl1- site, Cl1- is bonded in a 10-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six O2- atoms. In the third Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ and two equivalent O2- atoms.