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Title: Materials Data on Cd10As6HClO25 by Materials Project

Abstract

Cd10As6HO25Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.47 Å. The Cd–Cl bond length is 2.65 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 2.34–2.43 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 2.34–2.43 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.46 Å. In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6more » pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 Å. In the sixth Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.48 Å. The Cd–Cl bond length is 2.63 Å. In the seventh Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. In the eighth Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.47 Å. The Cd–Cl bond length is 2.65 Å. In the ninth 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 2.34–2.43 Å. In the tenth 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 2.34–2.42 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdClO5 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the third O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. 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 3-coordinate geometry to two Cd2+ and one As5+ atom. In the ninth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate 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 3-coordinate geometry to two Cd2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate 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 to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the eighteenth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to three Cd2+ and one H1+ atom. Cl1- is bonded in a trigonal planar geometry to three Cd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-690912
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; Cd10As6HClO25; As-Cd-Cl-H-O
OSTI Identifier:
1284587
DOI:
https://doi.org/10.17188/1284587

Citation Formats

The Materials Project. Materials Data on Cd10As6HClO25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284587.
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The Materials Project. Materials Data on Cd10As6HClO25 by Materials Project. United States. doi:https://doi.org/10.17188/1284587
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The Materials Project. 2020. "Materials Data on Cd10As6HClO25 by Materials Project". United States. doi:https://doi.org/10.17188/1284587. https://www.osti.gov/servlets/purl/1284587. Pub date:Fri May 29 00:00:00 EDT 2020
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@article{osti_1284587,
title = {Materials Data on Cd10As6HClO25 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd10As6HO25Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.47 Å. The Cd–Cl bond length is 2.65 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 2.34–2.43 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 2.34–2.43 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.46 Å. In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 Å. In the sixth Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.48 Å. The Cd–Cl bond length is 2.63 Å. In the seventh Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CdO6 pentagonal pyramids, corners with three equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. In the eighth Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six CdClO5 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.47 Å. The Cd–Cl bond length is 2.65 Å. In the ninth 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 2.34–2.43 Å. In the tenth 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 2.34–2.42 Å. There are six inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdClO5 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the third O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. 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 3-coordinate geometry to two Cd2+ and one As5+ atom. In the ninth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate 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 3-coordinate geometry to two Cd2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate 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 to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the eighteenth O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded to three Cd2+ and one As5+ atom to form distorted edge-sharing OCd3As tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to three Cd2+ and one H1+ atom. Cl1- is bonded in a trigonal planar geometry to three Cd2+ atoms.},
doi = {10.17188/1284587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1284587
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