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DOE OSTI2020

Materials Data on Cd4GeSe6 by Materials Project

Cd4GeSe6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.76 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form distorted CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.70–2.73 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Cd–Se bond distances ranging from 2.71–3.54 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six CdSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4SiS6 by Materials Project

Cd4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.56–2.66 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.61 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cd–S bond distances ranging from 2.57–3.30 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CdS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cd2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+ and one Si4+ atom. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2H3ClO3 by Materials Project

Cd2H3O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted edge-sharing CdClO5 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. The Cd–Cl bond length is 2.77 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing CdCl2O4 octahedra. All Cd–O bond lengths are 2.28 Å. Both Cd–Cl bond lengths are 2.89 Å. There are two 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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. Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCd4Ge5HO15 by Materials Project

LiCd4Ge5HO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.44 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.45 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one Ge4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cd2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Cd2+, and one Ge4+ atom to form distorted corner-sharing OLiCd2Ge tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cd2+, one Ge4+, and one H1+ atom. In the seventh O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form distorted corner-sharing OCd3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCd3Ge tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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↗
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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 Cd2AsCl2 by Materials Project

Cd2AsCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As2- and four Cl1- atoms to form distorted CdAsCl4 trigonal bipyramids that share a cornercorner with one AsCd3As tetrahedra, corners with four equivalent CdAsCl4 trigonal bipyramids, and an edgeedge with one CdAsCl4 trigonal bipyramid. The Cd–As bond length is 2.59 Å. There are a spread of Cd–Cl bond distances ranging from 2.51–3.08 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to two equivalent As2- and two Cl1- atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Cd–As bond lengths. There are one shorter (2.69 Å) and one longer (2.79 Å) Cd–Cl bond lengths. As2- is bonded to three Cd2+ and one As2- atom to form AsCd3As tetrahedra that share corners with two equivalent AsCd3As tetrahedra, corners with five equivalent ClCd4 tetrahedra, and a cornercorner with one CdAsCl4 trigonal bipyramid. The As–As bond length is 2.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded to four Cd2+ atoms to form distorted ClCd4 tetrahedra that share corners with four equivalent ClCd4 tetrahedra, corners with five equivalent AsCd3As tetrahedra, and an edgeedge with one ClCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4P2Br3 by Materials Project

Cd4P2Br3 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 4-coordinate geometry to two P+2.50- and two equivalent Br1- atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Cd–P bond lengths. There are one shorter (2.91 Å) and one longer (3.03 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one P+2.50- and three equivalent Br1- atoms. The Cd–P bond length is 2.50 Å. All Cd–Br bond lengths are 2.78 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to four Cd2+ atoms to form corner-sharing PCd4 trigonal pyramids. In the second P+2.50- site, P+2.50- is bonded to three equivalent Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Sb2I3 by Materials Project

Cd4Sb2I3 is Clathrate-derived structured and 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 rectangular see-saw-like geometry to two Sb+2.50- and two equivalent I1- atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Cd–Sb bond lengths. There are one shorter (3.05 Å) and one longer (3.17 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one Sb+2.50- and three equivalent I1- atoms. The Cd–Sb bond length is 2.78 Å. All Cd–I bond lengths are 2.99 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to four Cd2+ atoms to form corner-sharing SbCd4 trigonal pyramids. In the second Sb+2.50- site, Sb+2.50- is bonded to three equivalent Cd2+ and one Sb+2.50- atom to form distorted corner-sharing SbCd3Sb tetrahedra. The Sb–Sb bond length is 2.83 Å. I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2P3I by Materials Project

Cd2P3I 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 in a 5-coordinate geometry to three P1- and two equivalent I1- atoms. There are a spread of Cd–P bond distances ranging from 2.63–2.69 Å. There are one shorter (3.05 Å) and one longer (3.28 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to three P1- and two equivalent I1- atoms to form distorted CdP3I2 trigonal bipyramids that share corners with six PCd2P2 tetrahedra and corners with four equivalent CdP3I2 trigonal bipyramids. There are a spread of Cd–P bond distances ranging from 2.63–2.68 Å. There are one shorter (3.05 Å) and one longer (3.27 Å) Cd–I bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to two Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with two equivalent CdP3I2 trigonal bipyramids. Both P–P bond lengths are 2.22 Å. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and a cornercorner with one CdP3I2 trigonal bipyramid. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with three equivalent CdP3I2 trigonal bipyramids. I1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2P3Br by Materials Project

Cd2P3Br 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 P1- and two equivalent Br1- atoms to form distorted CdP3Br2 trigonal bipyramids that share corners with six PCd2P2 tetrahedra, corners with seven CdP3Br2 trigonal bipyramids, and an edgeedge with one CdP3Br2 trigonal bipyramid. There are a spread of Cd–P bond distances ranging from 2.59–2.67 Å. There are one shorter (2.89 Å) and one longer (3.31 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded to three P1- and two equivalent Br1- atoms to form distorted CdP3Br2 trigonal bipyramids that share corners with six PCd2P2 tetrahedra, corners with seven CdP3Br2 trigonal bipyramids, and an edgeedge with one CdP3Br2 trigonal bipyramid. There are a spread of Cd–P bond distances ranging from 2.59–2.68 Å. There are one shorter (2.89 Å) and one longer (3.31 Å) Cd–Br bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to two Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with four CdP3Br2 trigonal bipyramids. Both P–P bond lengths are 2.21 Å. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with four CdP3Br2 trigonal bipyramids. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with four CdP3Br2 trigonal bipyramids. Br1- is bonded in a rectangular see-saw-like geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2P3Cl by Materials Project

Cd2P3Cl 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 in a 4-coordinate geometry to three P1- and two equivalent Cl1- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.67 Å. There are one shorter (2.73 Å) and one longer (3.43 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three P1- and two equivalent Cl1- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.67 Å. There are one shorter (2.72 Å) and one longer (3.42 Å) Cd–Cl bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to two Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 tetrahedra. Both P–P bond lengths are 2.21 Å. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 trigonal pyramids. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted corner-sharing PCd2P2 trigonal pyramids. Cl1- is bonded in a distorted L-shaped geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(ClO)2 by Materials Project

Cd3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.27 Å. There are one shorter (2.75 Å) and one longer (2.97 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing CdCl4O2 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Cd–O bond lengths are 2.16 Å. There are two shorter (2.80 Å) and two longer (2.91 Å) Cd–Cl bond lengths. O2- is bonded to four Cd2+ atoms to form a mixture of corner and edge-sharing OCd4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cd7P10 by Materials Project

Cd7P10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form CdP4 tetrahedra that share corners with three PCd2P2 tetrahedra, corners with nine CdP4 tetrahedra, a cornercorner with one PCd3P2 trigonal bipyramid, and an edgeedge with one CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.62–2.85 Å. In the second Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form distorted CdP4 tetrahedra that share corners with four PCd2P2 tetrahedra, corners with seven CdP4 tetrahedra, corners with two equivalent PCd3P2 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. There are a spread of Cd–P bond distances ranging from 2.62–2.71 Å. In the third Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form distorted CdP4 tetrahedra that share corners with four PCd2P2 tetrahedra, corners with eight CdP4 tetrahedra, a cornercorner with one CdP4 trigonal pyramid, and an edgeedge with one CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.55–2.88 Å. In the fourth Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form distorted CdP4 trigonal pyramids that share corners with four CdP4 tetrahedra, corners with six PCd2P2 tetrahedra, and corners with two equivalent PCd3P2 trigonal bipyramids. There are two shorter (2.63 Å) and two longer (2.65 Å) Cd–P bond lengths. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to five Cd2+ atoms to form distorted PCd5 trigonal bipyramids that share corners with six PCd2P2 tetrahedra, corners with seven PCd5 trigonal bipyramids, and an edgeedge with one PCd3P2 trigonal bipyramid. In the second P+1.40- site, P+1.40- is bonded to two Cd2+ and two P+1.40- atoms to form PCd2P2 tetrahedra that share corners with three equivalent PCd2P2 tetrahedra, corners with four CdP4 tetrahedra, corners with five PCd5 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the third P+1.40- site, P+1.40- is bonded to two Cd2+ and two P+1.40- atoms to form distorted PCd2P2 tetrahedra that share corners with three CdP4 tetrahedra, corners with three PCd2P2 tetrahedra, corners with five PCd5 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. The P–P bond length is 2.21 Å. In the fourth P+1.40- site, P+1.40- is bonded to two Cd2+ and two P+1.40- atoms to form distorted PCd2P2 tetrahedra that share corners with four CdP4 tetrahedra, corners with six PCd2P2 tetrahedra, corners with two PCd5 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. The P–P bond length is 2.20 Å. In the fifth P+1.40- site, P+1.40- is bonded to three Cd2+ and two P+1.40- atoms to form distorted PCd3P2 trigonal bipyramids that share corners with three CdP4 tetrahedra, corners with six PCd2P2 tetrahedra, corners with three equivalent PCd5 trigonal bipyramids, a cornercorner with one CdP4 trigonal pyramid, and an edgeedge with one PCd5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(CdSb)3 by Materials Project

Tl2(CdSb)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.89–3.23 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent Tl1+ and four Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing CdTl2Sb4 tetrahedra. Both Cd–Tl bond lengths are 3.36 Å. There are a spread of Cd–Sb bond distances ranging from 2.91–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.91–3.02 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to two equivalent Cd2+, two equivalent Tl1+, and two equivalent Sb+2.67- atoms. Both Tl–Tl bond lengths are 3.73 Å. Both Tl–Sb bond lengths are 3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Sb+2.67- atoms. There are two shorter (3.43 Å) and one longer (3.51 Å) Tl–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four Cd2+ and three Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Cd2+ and two equivalent Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Cd2+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4P2Cl3 by Materials Project

Cd4P2Cl3 is Clathrate-derived structured and 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 rectangular see-saw-like geometry to one P+2.50- and three equivalent Cl1- atoms. The Cd–P bond length is 2.50 Å. All Cd–Cl bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to two P+2.50- and two equivalent Cl1- atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Cd–P bond lengths. There are one shorter (2.75 Å) and one longer (2.85 Å) Cd–Cl bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to three equivalent Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to four Cd2+ atoms to form corner-sharing PCd4 trigonal pyramids. Cl1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2PCl2 by Materials Project

Cd2PCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one P2- and four Cl1- atoms to form distorted CdPCl4 square pyramids that share corners with four equivalent CdPCl4 square pyramids, a cornercorner with one PCd3P tetrahedra, and an edgeedge with one CdPCl4 square pyramid. The Cd–P bond length is 2.51 Å. There are a spread of Cd–Cl bond distances ranging from 2.52–2.98 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two equivalent P2- and three Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Cd–P bond lengths. There are a spread of Cd–Cl bond distances ranging from 2.73–3.33 Å. P2- is bonded to three Cd2+ and one P2- atom to form PCd3P tetrahedra that share a cornercorner with one CdPCl4 square pyramid, corners with two equivalent PCd3P tetrahedra, and corners with five equivalent ClCd4 tetrahedra. The P–P bond length is 2.21 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded to four Cd2+ atoms to form distorted ClCd4 tetrahedra that share corners with four equivalent ClCd4 tetrahedra, corners with five equivalent PCd3P tetrahedra, and an edgeedge with one ClCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4GeS6 by Materials Project

Cd4GeS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cd–S bond distances ranging from 2.58–3.35 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with five CdS4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.61 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with five CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.64 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.66 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cd2+ and one Ge4+ atom. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

36 MATERIALS SCIENCE↗