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Title: Materials Data on Ca4Sm2Cu3(ClO2)4 by Materials Project

Abstract

Ca4Sm2Cu3(O2Cl)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ca–O bond lengths are 2.52 Å. There are four shorter (3.01 Å) and one longer (3.38 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ca–O bond lengths are 2.47 Å. There are four shorter (3.02 Å) and one longer (3.41 Å) Ca–Cl bond lengths. Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.69 Å) Sm–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.95 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.95 Å. Bothmore » Cu–Cl bond lengths are 2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve equivalent OCa2Sm2Cu2 octahedra, corners with four equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, and edges with four equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–69°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and two equivalent Cu2+ atoms to form distorted OCa2Sm2Cu2 octahedra that share corners with two equivalent OCa2Sm2Cu2 octahedra, corners with six equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, an edgeedge with one OSm4 tetrahedra, and faces with four equivalent OCa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ca2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ca2+ and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-1214003
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca4Sm2Cu3(ClO2)4; Ca-Cl-Cu-O-Sm
OSTI Identifier:
1711114
DOI:
https://doi.org/10.17188/1711114

Citation Formats

The Materials Project. Materials Data on Ca4Sm2Cu3(ClO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711114.
The Materials Project. Materials Data on Ca4Sm2Cu3(ClO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1711114
The Materials Project. 2020. "Materials Data on Ca4Sm2Cu3(ClO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1711114. https://www.osti.gov/servlets/purl/1711114. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711114,
title = {Materials Data on Ca4Sm2Cu3(ClO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Sm2Cu3(O2Cl)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ca–O bond lengths are 2.52 Å. There are four shorter (3.01 Å) and one longer (3.38 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ca–O bond lengths are 2.47 Å. There are four shorter (3.02 Å) and one longer (3.41 Å) Ca–Cl bond lengths. Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.69 Å) Sm–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.95 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.95 Å. Both Cu–Cl bond lengths are 2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve equivalent OCa2Sm2Cu2 octahedra, corners with four equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, and edges with four equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–69°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and two equivalent Cu2+ atoms to form distorted OCa2Sm2Cu2 octahedra that share corners with two equivalent OCa2Sm2Cu2 octahedra, corners with six equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, an edgeedge with one OSm4 tetrahedra, and faces with four equivalent OCa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ca2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ca2+ and one Cu2+ atom.},
doi = {10.17188/1711114},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}