Materials Data on Ba2Cu(C3O8)2 by Materials Project

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

DOI:https://doi.org/10.17188/1738630· OSTI ID:1738630

Ba2Cu(C3O8)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba2Cu(C3O8)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.46 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.45 Å. Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.69 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. The O–C bond length is 1.17 Å. In the third O site, O is bonded in a single-bond geometry to one Ba and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one C atom. The O–C bond length is 1.18 Å. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one C atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one C atom. The O–C bond length is 1.18 Å. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a single-bond geometry to one C atom. The O–C bond length is 1.17 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ba and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ba and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cu atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one C atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one C 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: 1738630
• Report Number(s): mp-1182577
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-C-Cu-O
Ba2Cu(C3O8)2
crystal structure