Materials Data on Ba2Cu4Te4Cl4O11 by Materials Project

Dataset · Fri Mar 07 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1271852· OSTI ID:1271852

Ba2Cu4Te4O11Cl4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one Cu+1.50+ and one O2- atom. The Ba–Cu bond length is 2.54 Å. The Ba–O bond length is 2.00 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one Cu+1.50+ and one O2- atom. The Ba–Cu bond length is 2.48 Å. The Ba–O bond length is 1.98 Å. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted single-bond geometry to two Cl1- atoms. There are one shorter (1.48 Å) and one longer (2.63 Å) Cu–Cl bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a 5-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.29 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to one O2- and three Cl1- atoms. The Cu–O bond length is 2.47 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–3.05 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to one Ba2+ and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.17 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted single-bond geometry to two O2- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (2.23 Å) Te–O bond length. The Te–Cl bond length is 2.73 Å. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to two O2- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (2.13 Å) Te–O bond length. The Te–Cl bond length is 2.58 Å. In the third Te4+ site, Te4+ is bonded in a distorted single-bond geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.29–2.53 Å. The Te–Cl bond length is 2.88 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted single-bond geometry to two O2- and one Cl1- atom. There is one shorter (1.34 Å) and one longer (2.14 Å) Te–O bond length. The Te–Cl bond length is 2.63 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cu+1.50+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Te4+, and one Cl1- atom. The O–Cl bond length is 2.24 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.50+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.50+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.50+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Te4+, and one Cl1- atom. The O–Cl bond length is 2.31 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+1.50+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cu+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cu+1.50+, two Te4+, and one O2- atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu+1.50+, two Te4+, and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+1.50+ atom.

• 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: 1271852
• Report Number(s): mp-561174
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cl-Cu-O-Te
Ba2Cu4Te4Cl4O11
crystal structure