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DOE OSTI2020

Materials Data on Sr5Cd5P6(O12F)2 by Materials Project

Sr5Cd5P6(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. The Sr–F bond length is 2.39 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.42–2.95 Å. The Sr–F bond length is 2.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.95 Å. The Sr–F bond length is 2.38 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.42–2.94 Å. The Sr–F bond length is 2.45 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. The Sr–F bond length is 2.47 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cd–O bond distances ranging from 2.31–2.51 Å. The Cd–F bond length is 2.27 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 2.41–2.52 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 2.40–2.46 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Sr2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Bi6(Cl3O2)4 by Materials Project

Cd5Bi6(O2Cl3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Cd–O bond lengths are 2.33 Å. There are two shorter (3.10 Å) and two longer (3.17 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cd–Cl bond distances ranging from 2.57–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–Cl bond distances ranging from 2.60–2.78 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. The Bi–Cl bond length is 3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.30 Å. Both Bi–Cl bond lengths are 3.13 Å. O2- is bonded to one Cd2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OCdBi3 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
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 OSTI2019

Materials Data on CdSi3AsH27C9I2 by Materials Project

CdSi3C9AsH27I2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four CdSi3C9AsH27I2 clusters. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form CdAsI3 tetrahedra that share corners with three SiAsC3 tetrahedra and an edgeedge with one CdAsI3 tetrahedra. The Cd–As bond length is 2.68 Å. There are a spread of Cd–I bond distances ranging from 2.77–2.95 Å. In the second Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form CdAsI3 tetrahedra that share corners with three SiAsC3 tetrahedra and an edgeedge with one CdAsI3 tetrahedra. The Cd–As bond length is 2.67 Å. There are one shorter (2.79 Å) and two longer (2.94 Å) Cd–I bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–As bond length is 2.41 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. All Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.41 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–As bond length is 2.40 Å. In the fourth Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. All Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.41 Å. In the fifth Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–As bond length is 2.42 Å. In the sixth Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one CdAsI3 tetrahedra and corners with two SiAsC3 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–As bond length is 2.40 Å. There are eighteen inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventeenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighteenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsCdSi3 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and three Si4+ atoms to form AsCdSi3 tetrahedra that share corners with nine CSiH3 tetrahedra. In the second As3- site, As3- is bonded to one Cd2+ and three Si4+ atoms to form AsCdSi3 tetrahedra that share corners with nine CSiH3 tetrahedra. There are fifty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the forty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fiftieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Cd2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ce(CdAs)3 by Materials Project

Ce(CdAs)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ce3+ is bonded to six As3- atoms to form CeAs6 octahedra that share corners with six CdAs4 tetrahedra, edges with six equivalent CeAs6 octahedra, and edges with six CdAs4 tetrahedra. All Ce–As bond lengths are 3.08 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent CeAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, and edges with three equivalent CeAs6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cd–As bond distances ranging from 2.73–2.82 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent CeAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, and edges with three equivalent CeAs6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.72 Å) and three longer (2.81 Å) Cd–As bond lengths. In the third Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are a spread of Cd–As bond distances ranging from 2.59–2.62 Å. In the fourth Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are a spread of Cd–As bond distances ranging from 2.58–2.62 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ce3+ and three equivalent Cd2+ atoms to form AsCe3Cd3 octahedra that share corners with three equivalent AsCe3Cd3 octahedra, corners with three equivalent AsCd5 trigonal bipyramids, and edges with nine AsCe3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to three equivalent Ce3+ and three equivalent Cd2+ atoms to form AsCe3Cd3 octahedra that share corners with three equivalent AsCe3Cd3 octahedra, corners with three equivalent AsCd5 trigonal bipyramids, and edges with nine AsCe3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third As3- site, As3- is bonded to five Cd2+ atoms to form AsCd5 trigonal bipyramids that share corners with six equivalent AsCe3Cd3 octahedra and corners with six equivalent AsCd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–71°. In the fourth As3- site, As3- is bonded to five Cd2+ atoms to form AsCd5 trigonal bipyramids that share corners with six equivalent AsCe3Cd3 octahedra and corners with six equivalent AsCd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–71°.

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↗