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Materials Data on Tb6CdS10 by Materials Project

Tb6CdS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.06 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.15 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.18 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.27 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.19 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.69–3.25 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.21 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.15 Å. In the ninth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.20 Å. In the tenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.05 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.22 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.09 Å. In the thirteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.10 Å. In the fourteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.07 Å. In the fifteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.08 Å. In the sixteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.30 Å. In the seventeenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.19 Å. In the eighteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.21 Å. In the nineteenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.19 Å. In the twentieth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.13 Å. In the twenty-first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.12 Å. In the twenty-second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.25 Å. In the twenty-third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.74–3.20 Å. In the twenty-fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.14 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.67–3.22 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.59–3.19 Å. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.65–3.20 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cd–S bond distances ranging from 2.67–3.31 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Tb3+ and two Cd2+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to four Tb3+ and one Cd2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the twenty-first S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent STb5 trigonal bipyramids, an edgeedge with one STb5 trigonal bipyramid, and a faceface with one STb4Cd square pyramid. In the twenty-second S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the twenty-third S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with five STb5 square pyramids, corners with three equivalent STb4Cd trigonal bipyramids, an edgeedge with one STb5 square pyramid, and faces with two STb5 square pyramids. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cd2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the twenty-sixth S2- site, S2- is bonded to four Tb3+ and one Cd2+ atom to form a mixture of distorted face and edge-sharing STb4Cd square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with two equivalent STb5 square pyramids, a cornercorner with one STb4Cd trigonal bipyramid, edges with four STb5 square pyramids, an edgeedge with one STb4Cd trigonal bipyramid, and a faceface with one STb5 square pyramid. In the twenty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the twenty-ninth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing STb5 square pyramids. In the thirtieth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids. In the thirty-first S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirty-third S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the thirty-fourth S2- site, S2- is bonded to four Tb3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing STb4Cd trigonal bipyramids. In the thirty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom. In the thirty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirty-seventh S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 square pyramids that share corners with seven STb5 square pyramids, edges with two STb5 square pyramids, an edgeedge with one STb4Cd trigonal bipyramid, and a faceface with one STb5 square pyramid. In the thirty-eighth S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing STb5 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the fortieth S2- site, S2- is bonded in a 6-coordinate geometry to five Tb3+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCdC3(SN)3 by Materials Project

RbCdC3(NS)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to three N3- and five S2- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.36 Å. There are a spread of Rb–S bond distances ranging from 3.56–3.78 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.32 Å) and two longer (2.35 Å) Cd–N bond lengths. Both Cd–S bond lengths are 2.78 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to two equivalent N3- and four S2- atoms. Both Cd–N bond lengths are 2.33 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) Cd–S bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one C4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2AsO4F by Materials Project

Cd2AsO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 pentagonal pyramids that share corners with two equivalent CdO4F2 octahedra, corners with four equivalent AsO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of Cd–O bond distances ranging from 2.24–2.40 Å. There are one shorter (2.30 Å) and one longer (2.61 Å) Cd–F bond lengths. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 octahedra that share corners with two equivalent CdO4F2 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.25–2.36 Å. There are one shorter (2.33 Å) and one longer (2.49 Å) Cd–F bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CdO4F2 octahedra and corners with four equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. F1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2PO4F by Materials Project

Cd2PO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 octahedra that share corners with two equivalent CdO4F2 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.26–2.35 Å. There are one shorter (2.34 Å) and one longer (2.45 Å) Cd–F bond lengths. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 pentagonal pyramids that share corners with two equivalent CdO4F2 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Cd–O bond distances ranging from 2.25–2.38 Å. There are one shorter (2.32 Å) and one longer (2.51 Å) Cd–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CdO4F2 octahedra and corners with four equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–57°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. F1- is bonded to four Cd2+ atoms to form distorted edge-sharing FCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Te6Cl6O13 by Materials Project

(CdCl3)2Cd2Te6O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CdCl3 ribbon oriented in the (1, 0, 0) direction and one Cd2Te6O13 sheet oriented in the (0, 0, 1) direction. In the CdCl3 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.60–2.80 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.81 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the Cd2Te6O13 sheet, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.36–2.83 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.84 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.97 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.23 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.73 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the fifth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.33 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.20 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and three Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and three Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGaH14O7F5 by Materials Project

Cd(H2O)6GaH2OF5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cd(H2O)6 clusters and one GaH2OF5 cluster. In each Cd(H2O)6 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.39 Å. There are twelve 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the GaH2OF5 cluster, Ga3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Ga–O bond length is 2.02 Å. There are a spread of Ga–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Ru(CN)6 by Materials Project

Ru(Cd(CN)3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one ruthenium molecule and one Cd(CN)3 sheet oriented in the (0, 0, 1) direction. In the Cd(CN)3 sheet, Cd2+ is bonded to six equivalent N3- atoms to form edge-sharing CdN6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cd–N bond lengths. C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCdBi2 by Materials Project

SrCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing CdBi4 cuboctahedra. All Cd–Bi bond lengths are 3.10 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Fe(CN)6 by Materials Project

Fe(Cd(CN)3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one iron molecule and one Cd(CN)3 sheet oriented in the (0, 0, 1) direction. In the Cd(CN)3 sheet, Cd2+ is bonded to six equivalent N3- atoms to form edge-sharing CdN6 octahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Cd–N bond lengths. C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C+1.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHClO by Materials Project

Cd(OH)Cl crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Cd(OH)Cl sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to three equivalent O2- and three equivalent Cl1- atoms to form distorted edge-sharing CdCl3O3 octahedra. All Cd–O bond lengths are 2.31 Å. All Cd–Cl bond lengths are 2.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Bi6O11 by Materials Project

Cd2Bi6O11 crystallizes in the triclinic P1 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 O2- atoms. There are a spread of Cd–O bond distances ranging from 2.15–2.95 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.90 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 2.24–2.75 Å. In the fourth 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 2.22–2.83 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.47 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.88 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.84 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.63 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.08 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.00 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.93 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.83 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form corner-sharing OCd2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and four Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to one Cd2+ and three Bi3+ atoms to form distorted corner-sharing OCdBi3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTiCdSbO7 by Materials Project

YbTiCdSbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.64 Å. In the second Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.61 Å. In the third Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the fourth Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.60 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.64 Å. In the second Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.62 Å. In the third Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.67 Å. In the fourth Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.63 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are four shorter (1.99 Å) and two longer (2.01 Å) Sb–O bond lengths. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAl3Cd(SiO4)3 by Materials Project

RbCdAl3(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to two O2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Rb–O bond lengths. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.14–2.53 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.13–2.63 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.13–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.17 Å) Cd–O bond lengths. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.80 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Rb1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cd2(SO4)3 by Materials Project

Rb2Cd2(SO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.14 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.54 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.51 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.40 Å. In the third Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share corners with three SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.35 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.49 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–46°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 22–55°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the sixth S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Cd2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. The O–O bond length is 1.48 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Cd2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. The O–O bond length is 1.49 Å. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one O2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one Cd2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH20C2S2(NO2)6 by Materials Project

Cd(NH)2(CNH2)2(H2)4(NO)2(H3SO4)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nrvfo molecules, four hydrogen molecules, one hydrogen peroxide molecule, two methanimine molecules, two nitroxyl molecules, and one Cd(NH)2 cluster. In the Cd(NH)2 cluster, Cd2+ is bonded in a distorted linear geometry to two equivalent N+0.33- atoms. Both Cd–N bond lengths are 2.09 Å. N+0.33- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd3H10S4O21 by Materials Project

(K2Cd3H6(SO5)4)2(H2)3H2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules; four water molecules; and one K2Cd3H6(SO5)4 sheet oriented in the (0, 0, 1) direction. In the K2Cd3H6(SO5)4 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.10 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.16 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.41 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 2.23–2.85 Å. In the third Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Cd–H bond length is 2.39 Å. There are a spread of Cd–O bond distances ranging from 2.22–2.30 Å. There are six 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cd2+ atom. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd13I28 by Materials Project

(CdI2)13(I)2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of thirteen CdI2 sheets oriented in the (0, 0, 1) direction and one I sheet oriented in the (0, 0, 1) direction. In each CdI2 sheet, Cd is bonded to six I atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Cd atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Cd atoms. In the I sheet, I is bonded in a 3-coordinate geometry to three equivalent I atoms. All I–I bond lengths are 3.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CdO3 by Materials Project

Na2CdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.34 Å) and four longer (2.50 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Na–O bond lengths are 2.42 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent CdO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (2.25 Å) and two longer (2.26 Å) Cd–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Cd atoms to form a mixture of edge and corner-sharing ONa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to four Na and two equivalent Cd atoms to form a mixture of edge and corner-sharing ONa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗