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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd4As2I3 by Materials Project

Cd4As2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.62 Å) and one longer (2.65 Å) Cd–As bond lengths. There are a spread of Cd–I bond distances ranging from 3.06–3.82 Å. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As+2.50- and three equivalent I1- atoms. The Cd–As bond length is 2.61 Å. All Cd–I bond lengths are 2.97 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 trigonal pyramids. In the second As+2.50- site, As+2.50- is bonded to three equivalent Cd2+ and one As+2.50- atom to form corner-sharing AsCd3As tetrahedra. The As–As bond length is 2.46 Å. I1- is bonded in a 3-coordinate geometry to five Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2As3I by Materials Project

Cd2As3I crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three As1- and two equivalent I1- atoms to form distorted CdAs3I2 trigonal bipyramids that share corners with two equivalent AsCd2As2 tetrahedra, corners with four equivalent CdAs3I2 trigonal bipyramids, and corners with four AsCd2As2 trigonal pyramids. There are a spread of Cd–As bond distances ranging from 2.70–2.79 Å. There are one shorter (3.04 Å) and one longer (3.51 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three As1- and two equivalent I1- atoms. There are two shorter (2.70 Å) and one longer (2.80 Å) Cd–As bond lengths. There are one shorter (3.05 Å) and one longer (3.51 Å) Cd–I bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Cd2+ and two As1- atoms to form distorted AsCd2As2 trigonal pyramids that share corners with three equivalent AsCd2As2 tetrahedra, corners with three equivalent CdAs3I2 trigonal bipyramids, and corners with three AsCd2As2 trigonal pyramids. There are one shorter (2.46 Å) and one longer (2.48 Å) As–As bond lengths. In the second As1- site, As1- is bonded to two Cd2+ and two As1- atoms to form distorted AsCd2As2 tetrahedra that share corners with two equivalent CdAs3I2 trigonal bipyramids and corners with six AsCd2As2 trigonal pyramids. The As–As bond length is 2.48 Å. In the third As1- site, As1- is bonded to two equivalent Cd2+ and two As1- atoms to form distorted AsCd2As2 trigonal pyramids that share corners with three equivalent AsCd2As2 tetrahedra, a cornercorner with one CdAs3I2 trigonal bipyramid, and corners with three AsCd2As2 trigonal pyramids. I1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3AsI3 by Materials Project

Cd3AsI3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.84 Å) and two longer (2.99 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and two I1- atoms to form corner-sharing CdAs2I2 tetrahedra. Both Cd–As bond lengths are 2.60 Å. There are one shorter (3.02 Å) and one longer (3.09 Å) Cd–I bond lengths. In the third Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.86 Å) and two longer (2.96 Å) Cd–I bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗