Materials Data on Cd2AsHO5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744133· OSTI ID:1744133

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1744133
• Report Number(s): mp-1198923
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cd-H-O
Cd2AsHO5
crystal structure