Materials Data on Nd5Te7MoCl3O23 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1725333· OSTI ID:1725333

Nd5MoTe7O23Cl3 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 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.38–2.57 Å. The Nd–Cl bond length is 3.06 Å. In the second 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 2.38–2.57 Å. The Nd–Cl bond length is 3.06 Å. In the third 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 2.36–2.70 Å. In the fourth 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 2.38–2.67 Å. In the fifth 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 2.40–2.98 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 2.40–2.97 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 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 3.27 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 (1.89 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 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 (3.24 Å) and one longer (3.39 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 two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are one shorter (3.23 Å) and one longer (3.39 Å) Te–Cl bond lengths. 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 1.90–1.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Te–Cl bond lengths. In the seventh 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. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the sixth 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 (3.47 Å) and one longer (3.51 Å) O–Cl bond lengths. In the seventh 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 (3.46 Å) and one longer (3.51 Å) O–Cl bond lengths. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. 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 4-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the eleventh 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 3.21 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Mo6+, 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 120 degrees geometry to one Nd3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Te4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Te4+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-first 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 twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. 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 five Te4+ and five O2- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six O2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and six 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+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1725333
• Report Number(s): mp-1173624
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Mo-Nd-O-Te
Nd5Te7MoCl3O23
crystal structure