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Title: Materials Data on Cd2AsHO5 by Materials Project

Abstract

Cd2AsHO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cd–O bond distances ranging from 2.25–2.33 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.44 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.48 Å. In the fourth Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å.more » In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.38 Å. In the sixth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.25–2.35 Å. In the seventh Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.31–2.43 Å. In the eighth Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra and corners with two CdO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with six CdO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra and corners with three CdO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with five CdO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cd2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198923
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; Cd2AsHO5; As-Cd-H-O
OSTI Identifier:
1744133
DOI:
https://doi.org/10.17188/1744133

Citation Formats

The Materials Project. Materials Data on Cd2AsHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744133.
The Materials Project. Materials Data on Cd2AsHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1744133
The Materials Project. 2020. "Materials Data on Cd2AsHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1744133. https://www.osti.gov/servlets/purl/1744133. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744133,
title = {Materials Data on Cd2AsHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd2AsHO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cd–O bond distances ranging from 2.25–2.33 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.44 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.48 Å. In the fourth Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.38 Å. In the sixth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.25–2.35 Å. In the seventh Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.31–2.43 Å. In the eighth Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one CdO6 octahedra, corners with four AsO4 tetrahedra, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra and corners with two CdO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with six CdO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra and corners with three CdO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with five CdO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cd2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom.},
doi = {10.17188/1744133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}