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Title: Materials Data on Zn(SbO2)2 by Materials Project

Abstract

Zn(SbO2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent SbO5 square pyramids, a cornercorner with one SbO4 trigonal pyramid, and edges with three SbO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent SbO5 square pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.50 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.13 Å. In the fifth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent SbO4more » tetrahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Zn–O bond distances ranging from 2.07–2.16 Å. In the sixth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.63 Å. In the seventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO5 square pyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the eighth Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (1.95 Å) and three longer (2.05 Å) Zn–O bond lengths. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one SbO5 square pyramid, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one ZnO4 trigonal pyramid, a cornercorner with one SbO4 trigonal pyramid, edges with two SbO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 2.11–2.59 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Sb–O bond distances ranging from 1.96–2.63 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.73 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Sb–O bond lengths are 1.99 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.96 Å) and two longer (2.10 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with two equivalent SbO4 tetrahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one ZnO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.08–2.74 Å. In the eighth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.23 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.32 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.81 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO4 trigonal pyramids, edges with two equivalent SbO5 square pyramids, and edges with two ZnO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.54 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with four SbO5 square pyramids and corners with three ZnO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Zn2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-5233
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; Zn(SbO2)2; O-Sb-Zn
OSTI Identifier:
1321319
DOI:
https://doi.org/10.17188/1321319

Citation Formats

The Materials Project. Materials Data on Zn(SbO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321319.
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The Materials Project. Materials Data on Zn(SbO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1321319
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The Materials Project. 2020. "Materials Data on Zn(SbO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1321319. https://www.osti.gov/servlets/purl/1321319. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1321319,
title = {Materials Data on Zn(SbO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn(SbO2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent SbO5 square pyramids, a cornercorner with one SbO4 trigonal pyramid, and edges with three SbO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent SbO5 square pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.50 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.13 Å. In the fifth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent SbO4 tetrahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Zn–O bond distances ranging from 2.07–2.16 Å. In the sixth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.63 Å. In the seventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO5 square pyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the eighth Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (1.95 Å) and three longer (2.05 Å) Zn–O bond lengths. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one SbO5 square pyramid, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one ZnO4 trigonal pyramid, a cornercorner with one SbO4 trigonal pyramid, edges with two SbO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 2.11–2.59 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Sb–O bond distances ranging from 1.96–2.63 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.73 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Sb–O bond lengths are 1.99 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.96 Å) and two longer (2.10 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with two equivalent SbO4 tetrahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one ZnO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.08–2.74 Å. In the eighth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.23 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.32 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.81 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO4 trigonal pyramids, edges with two equivalent SbO5 square pyramids, and edges with two ZnO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.54 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with four SbO5 square pyramids and corners with three ZnO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Zn2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb3+ atom.},
doi = {10.17188/1321319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1321319
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