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Title: Materials Data on CsSi2SbO7 by Materials Project

Abstract

CsSi2SbO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.48 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.59 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spreadmore » of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. All Si–O bond lengths are 1.63 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-581955
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; CsSi2SbO7; Cs-O-Sb-Si
OSTI Identifier:
1276920
DOI:
https://doi.org/10.17188/1276920

Citation Formats

The Materials Project. Materials Data on CsSi2SbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276920.
The Materials Project. Materials Data on CsSi2SbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1276920
The Materials Project. 2020. "Materials Data on CsSi2SbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1276920. https://www.osti.gov/servlets/purl/1276920. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276920,
title = {Materials Data on CsSi2SbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSi2SbO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.48 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.59 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. All Si–O bond lengths are 1.63 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom.},
doi = {10.17188/1276920},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}