Materials Data on SrCu2Se2(ClO3)2 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758904· OSTI ID:1758904

SrCu2Se2(O3Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.89 Å. There are one shorter (2.91 Å) and one longer (2.96 Å) Sr–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.33–3.07 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.75–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Sr2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three 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: 1758904
• Report Number(s): mp-1193551
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Cu-O-Se-Sr
SrCu2Se2(ClO3)2
crystal structure