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DOE OSTI2020

Materials Data on CdBi3 by Materials Project

CdBi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd is bonded to twelve Bi atoms to form CdBi12 cuboctahedra that share corners with four equivalent CdBi12 cuboctahedra, corners with eight equivalent BiCd4Bi8 cuboctahedra, edges with eight equivalent CdBi12 cuboctahedra, edges with sixteen equivalent BiCd4Bi8 cuboctahedra, faces with four equivalent CdBi12 cuboctahedra, and faces with fourteen BiCd4Bi8 cuboctahedra. There are eight shorter (3.47 Å) and four longer (3.59 Å) Cd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Cd and eight Bi atoms to form distorted BiCd4Bi8 cuboctahedra that share corners with twelve equivalent BiCd4Bi8 cuboctahedra, edges with eight equivalent CdBi12 cuboctahedra, edges with sixteen BiCd4Bi8 cuboctahedra, faces with four equivalent CdBi12 cuboctahedra, and faces with fourteen BiCd4Bi8 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.59 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded to four equivalent Cd and eight equivalent Bi atoms to form BiCd4Bi8 cuboctahedra that share corners with four equivalent BiCd4Bi8 cuboctahedra, corners with eight equivalent CdBi12 cuboctahedra, edges with twenty-four BiCd4Bi8 cuboctahedra, faces with six equivalent CdBi12 cuboctahedra, and faces with twelve BiCd4Bi8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd4Ga5S12 by Materials Project

KCd4Ga5S12 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.41–3.81 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS4 tetrahedra and corners with five GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.51–2.64 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS4 tetrahedra and corners with five GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.60 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS4 tetrahedra and corners with five GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.51–2.63 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS4 tetrahedra and corners with five GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.60 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.39 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.40 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.36 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Cd2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, two Cd2+, and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Cd2Si3O13 by Materials Project

Nd3Cd2Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. Cd is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.40 Å) and three longer (2.51 Å) Cd–O bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd, two equivalent Cd, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Nd, two equivalent Cd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Cd by Materials Project

CdTl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd is bonded to twelve Tl atoms to form CdTl12 cuboctahedra that share corners with four equivalent CdTl12 cuboctahedra, corners with eight equivalent TlTl8Cd4 cuboctahedra, edges with eight equivalent CdTl12 cuboctahedra, edges with sixteen equivalent TlTl8Cd4 cuboctahedra, faces with four equivalent CdTl12 cuboctahedra, and faces with fourteen TlTl8Cd4 cuboctahedra. There are four shorter (3.43 Å) and eight longer (3.47 Å) Cd–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Cd and eight Tl atoms to form TlTl8Cd4 cuboctahedra that share corners with twelve equivalent TlTl8Cd4 cuboctahedra, edges with eight equivalent CdTl12 cuboctahedra, edges with sixteen TlTl8Cd4 cuboctahedra, faces with four equivalent CdTl12 cuboctahedra, and faces with fourteen TlTl8Cd4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.47 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Cd and eight equivalent Tl atoms to form TlTl8Cd4 cuboctahedra that share corners with four equivalent TlTl8Cd4 cuboctahedra, corners with eight equivalent CdTl12 cuboctahedra, edges with twenty-four TlTl8Cd4 cuboctahedra, faces with six equivalent CdTl12 cuboctahedra, and faces with twelve TlTl8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd2TeO6 by Materials Project

MnCd2TeO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Mn–O bond distances ranging from 2.16–2.42 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.52 Å. There are four inequivalent Cd2+ sites. In the first 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 2.25–2.55 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Cd–O bond distances ranging from 2.26–2.48 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 2.25–2.51 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 2.27–2.50 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one CdO6 pentagonal pyramid, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one CdO6 pentagonal pyramid. There is five shorter (1.97 Å) and one longer (1.98 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one CdO6 pentagonal pyramid, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one CdO6 pentagonal pyramid. There is two shorter (1.96 Å) and four longer (1.97 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe tetrahedra that share corners with five OMnCd2Te tetrahedra, corners with five OMn2CdTe trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMnCd2Te trigonal pyramid. In the second O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMnCd2Te tetrahedra, corners with seven OMn2CdTe trigonal pyramids, and edges with three OMn2CdTe tetrahedra. In the third O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMnCd2Te tetrahedra, corners with seven OMn2CdTe trigonal pyramids, edges with three OMn2CdTe tetrahedra, and an edgeedge with one OCd3Te trigonal pyramid. In the fourth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMn2CdTe tetrahedra, corners with five OMnCd2Te trigonal pyramids, edges with three OMn2CdTe tetrahedra, and an edgeedge with one OMn2CdTe trigonal pyramid. In the fifth O2- site, O2- is bonded to three Cd2+ and one Te6+ atom to form distorted OCd3Te tetrahedra that share corners with five OMn2CdTe tetrahedra, corners with five OMnCd2Te trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMnCd2Te trigonal pyramid. In the sixth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMn2CdTe tetrahedra, corners with six OMn2CdTe trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMnCd2Te trigonal pyramid. In the seventh O2- site, O2- is bonded to two Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe trigonal pyramids that share corners with seven OMn2CdTe tetrahedra, corners with five OMnCd2Te trigonal pyramids, an edgeedge with one OMnCd2Te tetrahedra, and edges with two OMnCd2Te trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te trigonal pyramids that share corners with seven OMn2CdTe tetrahedra, corners with four OMn2CdTe trigonal pyramids, an edgeedge with one OCd3Te tetrahedra, and edges with two OMnCd2Te trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te trigonal pyramids that share corners with seven OMn2CdTe tetrahedra, corners with five OMn2CdTe trigonal pyramids, an edgeedge with one OMnCd2Te tetrahedra, and edges with two OMnCd2Te trigonal pyramids. In the tenth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te trigonal pyramids that share corners with seven OMnCd2Te tetrahedra, corners with three OMn2CdTe trigonal pyramids, an edgeedge with one OMn2CdTe tetrahedra, and edges with three OMnCd2Te trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Cd2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded to three Cd2+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OCd3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2TeS by Materials Project

Cd2TeS is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing CdTe3S tetrahedra. All Cd–Te bond lengths are 2.81 Å. The Cd–S bond length is 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing CdTeS3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–S bond lengths are 2.66 Å. Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdC7S3N4 by Materials Project

CCd(SCN)3C3N crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and two Cd(SCN)3 ribbons oriented in the (0, 1, 0) direction. In each Cd(SCN)3 ribbon, Cd2+ is bonded in a distorted octahedral geometry to three N3- and three S2- atoms. There are a spread of Cd–N bond distances ranging from 2.26–2.31 Å. There are a spread of Cd–S bond distances ranging from 2.79–2.83 Å. There are three inequivalent C+2.29+ sites. In the first C+2.29+ site, C+2.29+ 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 1.63 Å. In the second C+2.29+ site, C+2.29+ 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 1.63 Å. In the third C+2.29+ site, C+2.29+ 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 1.63 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C+2.29+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C+2.29+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C+2.29+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cd2+ and one C+2.29+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C+2.29+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C+2.29+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd2S3 by Materials Project

MnCd2S3 is Enargite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.42–2.47 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.43–2.48 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. All Cd–S bond lengths are 2.56 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.54–2.57 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with five MnS4 tetrahedra and corners with seven CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the third S2- site, S2- is bonded to three Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the sixth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGe3 by Materials Project

CdGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd is bonded to twelve Ge atoms to form a mixture of corner, edge, and face-sharing CdGe12 cuboctahedra. There are four shorter (2.99 Å) and eight longer (3.15 Å) Cd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Cd and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.99 Å. In the second Ge site, Ge is bonded in a square co-planar geometry to four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCrCdC6N6O by Materials Project

(K)2(Cr)2(Cd(CN)6)2O2 is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four chromium molecules, four potassium molecules, four water molecules, and four Cd(CN)6 clusters. In each Cd(CN)6 cluster, Cd2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cd–N bond lengths are 2.34 Å. C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cd2+ and one C+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2GaAg(SeS)2 by Materials Project

AgCd2GaS2Se2 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to one Se2- and three S2- atoms to form AgSeS3 tetrahedra that share corners with two equivalent AgSeS3 tetrahedra, corners with four equivalent GaSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. The Ag–Se bond length is 2.64 Å. There are two shorter (2.58 Å) and one longer (2.68 Å) Ag–S bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with three equivalent AgSeS3 tetrahedra, corners with three equivalent GaSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. There are two shorter (2.59 Å) and one longer (2.72 Å) Cd–Se bond lengths. The Cd–S bond length is 2.63 Å. In the second Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with three equivalent AgSeS3 tetrahedra, corners with three equivalent GaSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. There are one shorter (2.59 Å) and two longer (2.69 Å) Cd–Se bond lengths. The Cd–S bond length is 2.54 Å. Ga3+ is bonded to one Se2- and three S2- atoms to form GaSeS3 tetrahedra that share corners with two equivalent GaSeS3 tetrahedra, corners with four equivalent AgSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. The Ga–Se bond length is 2.50 Å. There are one shorter (2.29 Å) and two longer (2.47 Å) Ga–S bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three Cd2+ atoms to form SeCd3Ag tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form SeCd3Ga tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Ga3+ atom to form SCdGaAg2 tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra. In the second S2- site, S2- is bonded to one Ag1+, one Cd2+, and two equivalent Ga3+ atoms to form SCdGa2Ag tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Au8 by Materials Project

Au8Cd3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Au8Cd3 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded to twelve Au+0.75- atoms to form AuAu12 cuboctahedra that share corners with eighteen AuCd3Au3 cuboctahedra, edges with eighteen AuCd3Au3 cuboctahedra, and faces with thirteen AuAu12 cuboctahedra. There are six shorter (2.94 Å) and six longer (3.02 Å) Au–Au bond lengths. In the second Au+0.75- site, Au+0.75- is bonded to twelve Au+0.75- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.93–3.02 Å. In the third Au+0.75- site, Au+0.75- is bonded in a distorted q6 geometry to nine Au+0.75- atoms. All Au–Au bond lengths are 3.02 Å. In the fourth Au+0.75- site, Au+0.75- is bonded in a 9-coordinate geometry to three equivalent Cd2+ atoms. All Au–Cd bond lengths are 2.96 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to six Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing AuCd6 cuboctahedra. There are three shorter (2.94 Å) and three longer (2.96 Å) Au–Cd bond lengths. In the sixth Au+0.75- site, Au+0.75- is bonded to six Cd2+ atoms to form distorted AuCd6 cuboctahedra that share corners with twelve AuCd3Au3 cuboctahedra, edges with six equivalent AuCd6 cuboctahedra, and faces with two AuCd3Au3 cuboctahedra. There are three shorter (2.95 Å) and three longer (2.96 Å) Au–Cd bond lengths. In the seventh Au+0.75- site, Au+0.75- is bonded to three equivalent Au+0.75- and three equivalent Cd2+ atoms to form distorted AuCd3Au3 cuboctahedra that share corners with eighteen AuCd6 cuboctahedra, edges with twelve AuCd3Au3 cuboctahedra, and faces with two AuCd6 cuboctahedra. All Au–Cd bond lengths are 2.95 Å. In the eighth Au+0.75- site, Au+0.75- is bonded to twelve Au+0.75- atoms to form AuAu12 cuboctahedra that share corners with twelve AuCd3Au3 cuboctahedra, edges with eighteen AuAu12 cuboctahedra, and faces with nineteen AuAu12 cuboctahedra. All Au–Au bond lengths are 3.02 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Bi2(TeSe)3 by Materials Project

Cd2Bi2(TeSe)3 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form CdTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent CdTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cd–Te bond lengths are 2.96 Å. All Cd–Se bond lengths are 2.96 Å. In the second Cd2+ site, Cd2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form CdTe3Se3 octahedra that share corners with three equivalent BiTe3Se3 octahedra, corners with three equivalent SeBi3Te3 octahedra, edges with three equivalent BiTe3Se3 octahedra, edges with three equivalent SeBi3Te3 octahedra, and edges with six equivalent CdTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. All Cd–Te bond lengths are 2.91 Å. All Cd–Se bond lengths are 3.01 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent CdTe3Se3 octahedra, edges with three equivalent CdTe3Se3 octahedra, and edges with six equivalent BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–Te bond lengths are 3.09 Å. All Bi–Se bond lengths are 3.08 Å. In the second Bi4+ site, Bi4+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent CdTe3Se3 octahedra, corners with three equivalent TeCd3Se3 octahedra, edges with three equivalent CdTe3Se3 octahedra, edges with three equivalent TeCd3Se3 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are three shorter (2.91 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cd2+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.46 Å. In the second Te2- site, Te2- is bonded to three equivalent Cd2+ and three equivalent Se2- atoms to form distorted TeCd3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeCd3Bi3 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeCd3Bi3 octahedra, and edges with six equivalent TeCd3Se3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. All Te–Se bond lengths are 3.60 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi4+ and three equivalent Te2- atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Bi4+ and three equivalent Te2- atoms to form distorted SeBi3Te3 octahedra that share corners with three equivalent CdTe3Se3 octahedra, corners with three equivalent SeCd3Bi3 octahedra, edges with three equivalent CdTe3Se3 octahedra, and edges with nine SeBi3Te3 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and three equivalent Bi4+ atoms to form a mixture of corner and edge-sharing SeCd3Bi3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to three equivalent Cd2+ and three equivalent Bi4+ atoms to form SeCd3Bi3 octahedra that share corners with three equivalent TeCd3Se3 octahedra, edges with three equivalent TeCd3Se3 octahedra, and edges with six equivalent SeCd3Bi3 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2TeSe by Materials Project

Cd2TeSe is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing CdTe3Se tetrahedra. All Cd–Te bond lengths are 2.82 Å. The Cd–Se bond length is 2.68 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing CdTeSe3 tetrahedra. The Cd–Te bond length is 2.88 Å. All Cd–Se bond lengths are 2.74 Å. Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPb3 by Materials Project

CdPb3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd is bonded to twelve Pb atoms to form CdPb12 cuboctahedra that share corners with four equivalent CdPb12 cuboctahedra, edges with eight equivalent CdPb12 cuboctahedra, edges with sixteen equivalent PbCd4Pb8 cuboctahedra, faces with four equivalent CdPb12 cuboctahedra, and faces with eight equivalent PbCd4Pb8 cuboctahedra. There are four shorter (3.40 Å) and eight longer (3.55 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Cd and eight Pb atoms to form distorted PbCd4Pb8 cuboctahedra that share corners with twelve equivalent PbCd4Pb8 cuboctahedra, edges with eight equivalent CdPb12 cuboctahedra, edges with eight equivalent PbCd4Pb8 cuboctahedra, faces with four equivalent CdPb12 cuboctahedra, and faces with ten equivalent PbCd4Pb8 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.55 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a square co-planar geometry to four equivalent Cd and eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd4S5 by Materials Project

MnCd4S5 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six CdS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Mn–S bond lengths. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. All Cd–S bond lengths are 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59 Å) Cd–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. 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 to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbV3Cd4O12 by Materials Project

RbV3Cd4O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.44 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of V–O bond distances ranging from 1.74–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six VO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.36–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.27–2.33 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.25–2.34 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 2.31–2.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one V5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one V5+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4As2Br3 by Materials Project

Cd4As2Br3 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 As+2.50- and two equivalent Br1- atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Cd–As bond lengths. There are one shorter (2.85 Å) and one longer (3.04 Å) Cd–Br bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As+2.50- and three equivalent Br1- atoms. The Cd–As bond length is 2.60 Å. All Cd–Br bond lengths are 2.81 Å. There are two inequivalent As+2.50- sites. In the first 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 2.44 Å. In the second As+2.50- site, As+2.50- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 trigonal pyramids. Br1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗