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Title: Materials Data on Zr2P2SO12 by Materials Project

Abstract

Zr2P2SO12 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.17 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.17 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.22 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atomsmore » to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–27°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–34°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There is two shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1215926
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; Zr2P2SO12; O-P-S-Zr
OSTI Identifier:
1729457
DOI:
https://doi.org/10.17188/1729457

Citation Formats

The Materials Project. Materials Data on Zr2P2SO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729457.
The Materials Project. Materials Data on Zr2P2SO12 by Materials Project. United States. doi:https://doi.org/10.17188/1729457
The Materials Project. 2020. "Materials Data on Zr2P2SO12 by Materials Project". United States. doi:https://doi.org/10.17188/1729457. https://www.osti.gov/servlets/purl/1729457. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729457,
title = {Materials Data on Zr2P2SO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2P2SO12 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.17 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.17 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two SO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.22 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–27°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–34°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There is two shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom.},
doi = {10.17188/1729457},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}