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DOE OSTI2020

Materials Data on La4Cd4In2S13 by Materials Project

La4Cd4In2S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.19 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.05 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.42 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cd–S bond distances ranging from 2.62–3.03 Å. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–S bond distances ranging from 2.65–2.84 Å. In the third Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–S bond distances ranging from 2.65–2.83 Å. In the fourth Cd2+ site, Cd2+ is bonded to six S2- atoms to form distorted CdS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cd–S bond distances ranging from 2.60–3.13 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four CdS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. There are a spread of In–S bond distances ranging from 2.49–2.53 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent CdS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six CdS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.57 Å) and four longer (2.74 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent CdS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six CdS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.57 Å) and four longer (2.74 Å) In–S bond lengths. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La3+, two equivalent Cd2+, and one In3+ atom to form distorted SLa2Cd2In square pyramids that share corners with three SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with six SLa4In trigonal bipyramids, edges with four equivalent SLaCd3In2 octahedra, edges with three SLa2Cd2In square pyramids, and edges with two SLa4In trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent La3+, two equivalent Cd2+, and one In3+ atom to form distorted SLa2Cd2In trigonal bipyramids that share corners with four SLa2Cd3 square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with five SLa2Cd2In trigonal bipyramids, edges with four equivalent SLaCd3In2 octahedra, edges with two SLa2Cd3 square pyramids, and edges with three SLa2Cd2In trigonal bipyramids. In the third S2- site, S2- is bonded to one La3+, three Cd2+, and two equivalent In3+ atoms to form SLaCd3In2 octahedra that share corners with two equivalent SLaCd3In2 octahedra, a cornercorner with one SCd2In2 tetrahedra, corners with five SLa4In trigonal bipyramids, edges with three equivalent SLaCd3In2 octahedra, edges with six SLa2Cd2In square pyramids, and edges with three SLa3Cd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to three La3+ and two equivalent Cd2+ atoms to form distorted SLa3Cd2 trigonal bipyramids that share corners with three SLaCd3In2 octahedra, corners with two equivalent SLa2Cd3 square pyramids, corners with eight SLa4In trigonal bipyramids, an edgeedge with one SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with six SLa4Cd trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–51°. In the fifth S2- site, S2- is bonded to three La3+ and two equivalent Cd2+ atoms to form distorted SLa3Cd2 trigonal bipyramids that share corners with three SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with eight SLa3Cd2 trigonal bipyramids, an edgeedge with one SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with six SLa4In trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–42°. In the sixth S2- site, S2- is bonded to two equivalent La3+ and three Cd2+ atoms to form SLa2Cd3 square pyramids that share corners with two equivalent SCd2In2 tetrahedra, corners with nine SLa4Cd trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with five SLa2Cd2In trigonal bipyramids. In the seventh S2- site, S2- is bonded to one La3+, three Cd2+, and two equivalent In3+ atoms to form distorted SLaCd3In2 octahedra that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd3 square pyramids, a cornercorner with one SCd2In2 tetrahedra, corners with three SLa3Cd2 trigonal bipyramids, edges with three equivalent SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with seven SLa2Cd2In trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In trigonal bipyramids that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with eight SLa4Cd trigonal bipyramids, an edgeedge with one SLa2Cd2In square pyramid, edges with six SLa4In trigonal bipyramids, and a faceface with one SLa4In trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the ninth S2- site, S2- is bonded to two Cd2+ and two equivalent In3+ atoms to form SCd2In2 tetrahedra that share corners with two SLaCd3In2 octahedra, corners with six SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, and corners with six SLa4In trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth S2- site, S2- is bonded to four La3+ and one Cd2+ atom to form distorted SLa4Cd trigonal bipyramids that share corners with three SLa2Cd3 square pyramids, corners with six SLa4In trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, an edgeedge with one SLa2Cd3 square pyramid, and edges with nine SLa4In trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent La3+ and three Cd2+ atoms to form SLa2Cd3 square pyramids that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with five SLa4Cd trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with three SLa2Cd2In square pyramids, and edges with four SLa4Cd trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the twelfth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In trigonal bipyramids that share corners with two equivalent SLa2Cd3 square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with ten SLa4In trigonal bipyramids, an edgeedge with one SLa2Cd3 square pyramid, edges with six SLa4Cd trigonal bipyramids, and a faceface with one SLa4In trigonal bipyramid. In the thirteenth S2- site, S2- is bonded to four La3+ and one Cd2+ atom to form distorted SLa4Cd trigonal bipyramids that share corners with five SLa2Cd2In square pyramids, corners with four SLa4In trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with two SLa2Cd2In square pyramids, and edges with eight SLa4In trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCd4(GaS2)10 by Materials Project

Cd4Zn(GaS2)10 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 to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.55 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.55 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Zn–S bond lengths are 2.41 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Ga–S bond lengths. 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 equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. 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 three shorter (2.31 Å) and one longer (2.32 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 two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Ga–S bond lengths. 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. All Ga–S bond lengths are 2.31 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the seventh 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. All Ga–S bond lengths are 2.30 Å. In the eighth 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 three shorter (2.30 Å) and one longer (2.31 Å) Ga–S bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. The S–Ga bond length is 2.30 Å. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. The S–Ga bond length is 2.30 Å. 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 trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the seventeenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5TeS4 by Materials Project

Cd5TeS4 is Enargite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form corner-sharing CdTe2S2 tetrahedra. Both Cd–Te bond lengths are 2.80 Å. Both Cd–S bond lengths are 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. All Cd–S bond lengths are 2.60 Å. Te2- is bonded to four equivalent Cd2+ atoms to form TeCd4 tetrahedra that share corners with four equivalent TeCd4 tetrahedra and corners with eight equivalent SCd4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with four equivalent TeCd4 tetrahedra and corners with eight SCd4 tetrahedra. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdNO5 by Materials Project

CdNO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of two CdNO5 sheets oriented in the (0, 0, 1) direction. Cd is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.23 Å) and one longer (1.39 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Cd and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Fe2(P2O7)4 by Materials Project

Fe2Cd5(P2O7)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.21 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 2.29–2.46 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.47 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.17–2.41 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 2.25–2.80 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CdO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CdO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cd2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdRe2C4S4(NO)8 by Materials Project

Cd(ReO4)2(CN2S)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight thiocyanamide molecules and two Cd(ReO4)2 clusters. In each Cd(ReO4)2 cluster, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.82 Å) Re–O bond length. Cd2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Se4O15 by Materials Project

Cd4Se4O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Cd–O bond distances ranging from 2.27–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cd–O bond distances ranging from 2.23–2.64 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Cd–O bond distances ranging from 2.27–2.41 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Cd–O bond distances ranging from 2.22–2.48 Å. There are four inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–2.07 Å. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the third Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the fourth Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se+5.50+ and one O2- atom. The O–O bond length is 1.33 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se+5.50+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one O2- atom. The O–O bond length is 1.29 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Cd5(P2O7)4 by Materials Project

V2Cd5(P2O7)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.22 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 six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.48 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 2.25–2.78 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 2.29–2.47 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.17–2.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent CdO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent CdO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one Cd2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCl4 by Materials Project

CdCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CdCl4 sheets oriented in the (0, 1, 0) direction. Cd is bonded to six Cl atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.43 Å) and four longer (2.65 Å) Cd–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the second Cl site, Cl is bonded in a linear geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4As2Cl3 by Materials Project

Cd4As2Cl3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to two As+2.50- and two equivalent Cl1- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Cd–As bond lengths. There are one shorter (2.71 Å) and one longer (2.95 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent Cl1- atoms. The Cd–As bond length is 2.61 Å. All Cd–Cl bond lengths are 2.67 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 2.43 Å. In the second As+2.50- site, As+2.50- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. Cl1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrCd(CO3)8 by Materials Project

Na2ZrCd(C2O5)4(O2)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of twelve water molecules and one Na2ZrCd(C2O5)4 framework. In the Na2ZrCd(C2O5)4 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.66 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.53 Å) and four longer (2.67 Å) Na–O bond lengths. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.25 Å) Zr–O bond lengths. Cd is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Cd–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Cd, and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zr and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cd5O12 by Materials Project

V3Cd5O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.49 Å) and two longer (2.55 Å) Cd–O bond lengths. 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 2.31–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are four shorter (2.35 Å) and two longer (2.42 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.67+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two equivalent Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.67+ and three Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cd3P4NClO14 by Materials Project

(Na2Cd3P4O14Cl)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Na2Cd3P4O14Cl framework. In the Na2Cd3P4O14Cl framework, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 octahedra that share corners with two CdClO5 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CdCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–85°. There are a spread of Cd–O bond distances ranging from 2.27–2.37 Å. The Cd–Cl bond length is 2.88 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CdCl2O4 octahedra that share corners with four CdClO5 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CdClO5 octahedra. The corner-sharing octahedra tilt angles range from 0–85°. There are two shorter (2.19 Å) and two longer (2.37 Å) Cd–O bond lengths. There are one shorter (2.68 Å) and one longer (2.74 Å) Cd–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one P5+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdC2S2(NO)6 by Materials Project

Cd(NO3)2(CN2S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfanylcyanamide molecules and two Cd(NO3)2 clusters. In each Cd(NO3)2 cluster, Cd2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.26 Å) and two longer (2.31 Å) Cd–O bond lengths. N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N1+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Cd2+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2TeSe by Materials Project

Cd2TeSe is Lavarevi\'{c}ite-like 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 one Se2- atom to form corner-sharing CdTe3Se tetrahedra. All Cd–Te bond lengths are 2.83 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 2.87 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 Cd3H8(SO4)3 by Materials Project

Cd3H4(SO4)3(H2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one Cd3H4(SO4)3 framework. In the Cd3H4(SO4)3 framework, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one H1+ and four O2- atoms to form CdHO4 trigonal bipyramids that share corners with four SO4 tetrahedra. The Cd–H bond length is 1.85 Å. There are a spread of Cd–O bond distances ranging from 2.21–2.28 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent H1+ and four O2- atoms to form distorted CdH2O4 octahedra that share corners with four equivalent SO4 tetrahedra. Both Cd–H bond lengths are 2.26 Å. There are two shorter (2.16 Å) and two longer (2.29 Å) Cd–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cd2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cd2+ atom. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CdHO4 trigonal bipyramids. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdH2O4 octahedra and corners with two equivalent CdHO4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
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↗