Materials Data on Cu6Te2Mo2H2Cl4O15 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1665448· OSTI ID:1665448

Mo2Cu6H2Te2O15Cl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.10 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and two Cl1- atoms to form distorted edge-sharing CuCl2O3 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are one shorter (2.23 Å) and one longer (2.80 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to three O2- and two Cl1- atoms to form a mixture of distorted edge and corner-sharing CuCl2O3 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are one shorter (2.23 Å) and one longer (2.80 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. There are one shorter (2.23 Å) and one longer (2.92 Å) Cu–Cl bond lengths. In the sixth Cu2+ site, Cu2+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing CuCl2O3 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.00 Å. There are one shorter (2.23 Å) and one longer (2.79 Å) Cu–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.94 Å) Te–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mo6+ and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mo6+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu2+ 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: 1665448
• Report Number(s): mp-1226362
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-H-Mo-O-Te
Cu6Te2Mo2H2Cl4O15
crystal structure