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Title: Materials Data on Sr6CaY2TiCu6(HgO10)2 by Materials Project

Abstract

Sr6CaY2TiCu6(HgO10)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.51 Å) Ca–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.44 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO5 square pyramids and edges with two equivalent TiO6 octahedra. There are two shorter (1.88 Å) and four longer (2.30 Å) Ti–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.42more » Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TiO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.89–2.54 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.03 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+, one Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form OSr2Ca2Cu2 octahedra that share corners with six OSr2Ca2Cu2 octahedra, edges with three equivalent OSr2Ca2Cu2 octahedra, and faces with two equivalent OSr4CuHg octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Hg2+ atom to form distorted OSr4CuHg octahedra that share corners with five OSr2Ca2Cu2 octahedra, edges with three equivalent OSr4CuHg octahedra, and a faceface with one OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–48°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218668
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr6CaY2TiCu6(HgO10)2; Ca-Cu-Hg-O-Sr-Ti-Y
OSTI Identifier:
1663611
DOI:
https://doi.org/10.17188/1663611

Citation Formats

The Materials Project. Materials Data on Sr6CaY2TiCu6(HgO10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663611.
The Materials Project. Materials Data on Sr6CaY2TiCu6(HgO10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663611
The Materials Project. 2020. "Materials Data on Sr6CaY2TiCu6(HgO10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663611. https://www.osti.gov/servlets/purl/1663611. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1663611,
title = {Materials Data on Sr6CaY2TiCu6(HgO10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr6CaY2TiCu6(HgO10)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.51 Å) Ca–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.44 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO5 square pyramids and edges with two equivalent TiO6 octahedra. There are two shorter (1.88 Å) and four longer (2.30 Å) Ti–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TiO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.89–2.54 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.03 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+, one Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form OSr2Ca2Cu2 octahedra that share corners with six OSr2Ca2Cu2 octahedra, edges with three equivalent OSr2Ca2Cu2 octahedra, and faces with two equivalent OSr4CuHg octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Hg2+ atom to form distorted OSr4CuHg octahedra that share corners with five OSr2Ca2Cu2 octahedra, edges with three equivalent OSr4CuHg octahedra, and a faceface with one OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–48°.},
doi = {10.17188/1663611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}