Materials Data on Ca2CuTe4(ClO5)2 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1270442· OSTI ID:1270442

Ca2CuTe4(O5Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.84 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.58 Å. The Te–Cl bond length is 3.21 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.22 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Te–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Te4+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Cu2+ and three 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: 1270442
• Report Number(s): mp-558663
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cl-Cu-O-Te
Ca2CuTe4(ClO5)2
crystal structure