Materials Data on Sr2Cu2O3 by Materials Project
Sr2Cu2O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr2Cu2O3 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.62 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.63 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.62 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.08 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Cu–O bond lengths. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Cu–O bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and three Cu1+ atoms to form OSr2Cu3 trigonal bipyramids that share a cornercorner with one OSr4Cu2 octahedra, corners with two equivalent OSr2Cu3 trigonal bipyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two Sr2+ and three Cu1+ atoms to form OSr2Cu3 trigonal bipyramids that share a cornercorner with one OSr4Cu2 octahedra, corners with two equivalent OSr2Cu3 trigonal bipyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to two Sr2+ and three Cu1+ atoms to form OSr2Cu3 trigonal bipyramids that share a cornercorner with one OSr4Cu2 octahedra, corners with two equivalent OSr2Cu3 trigonal bipyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Sr2+ and three Cu1+ atoms to form OSr2Cu3 trigonal bipyramids that share a cornercorner with one OSr4Cu2 octahedra, corners with two equivalent OSr2Cu3 trigonal bipyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Sr2+ and two Cu1+ atoms to form distorted OSr4Cu2 octahedra that share corners with two OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu1+ atoms to form distorted OSr4Cu2 octahedra that share corners with two OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr2Cu3 trigonal bipyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1312746
- Report Number(s):
- mp-8806
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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