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DOE OSTI2020

Materials Data on Cs5Tl11Cd2 by Materials Project

Cs5Cd2Tl11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.94–4.28 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.92–4.27 Å. In the third Cs site, Cs is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.95–4.06 Å. Cd is bonded to two equivalent Cd and ten Tl atoms to form a mixture of corner and face-sharing CdTl10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 2.95 Å. There are a spread of Cd–Tl bond distances ranging from 3.29–3.41 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 11-coordinate geometry to three Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.21–3.54 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.44–3.56 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent Cs, two equivalent Cd, and eight Tl atoms. All Tl–Tl bond lengths are 3.55 Å. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. The Tl–Tl bond length is 3.47 Å. In the fifth Tl site, Tl is bonded in a 4-coordinate geometry to two equivalent Cs and four Tl atoms. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are two shorter (3.52 Å) and one longer (3.56 Å) Tl–Tl bond lengths. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCd(PO3)4 by Materials Project

SrCd(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.81 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 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 corners with two equivalent CdO6 pentagonal pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 pentagonal pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 pentagonal pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cd2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd(CN)4 by Materials Project

K2Cd(CN)4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight cadmium molecules and one K(CN)2 framework. In the K(CN)2 framework, K1+ is bonded to six equivalent N3- atoms to form distorted edge-sharing KN6 octahedra. All K–N bond lengths are 2.97 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded to three equivalent K1+ and one C2+ atom to form a mixture of distorted corner and edge-sharing NK3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Cr4Cd(HO4)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdC2S2(IN2)2 by Materials Project

CdC2S2(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdC2S2(N2I)2 sheet oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 4-coordinate geometry to one N1-, one S2-, and two I1- atoms. The Cd–N bond length is 2.27 Å. The Cd–S bond length is 2.49 Å. There are one shorter (2.97 Å) and one longer (3.02 Å) Cd–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1- and one S2- atom. There is one shorter (1.27 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.79 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one I1- atom. The N–I bond length is 2.17 Å. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The N–I bond length is 2.64 Å. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Cd2+, one C4+, and one S2- atom. The N–S bond length is 1.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N1- atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Cd2+ and one N1- atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to one Cd2+ and one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Mo15Se19 by Materials Project

Mo15Cd2Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MoSe5 square pyramids, corners with two equivalent CdSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.64 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent CdSe5 trigonal bipyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. Cd2+ is bonded to five Se2- atoms to form distorted CdSe5 trigonal bipyramids that share corners with fifteen MoSe5 square pyramids. There are a spread of Cd–Se bond distances ranging from 3.16–3.57 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.27+ and one Cd2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.27+ and one Cd2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one Cd2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBi12(Cl7O6)2 by Materials Project

CdBi8(O4Cl5)2(BiOCl)4 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two BiOCl sheets oriented in the (0, 1, 0) direction and two CdBi8(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.08 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each CdBi8(O4Cl5)2 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.76 Å) Cd–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.34 Å. There are two shorter (3.04 Å) and two longer (3.11 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.07 Å. O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms.

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 CdP14Pb by Materials Project

CdPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a trigonal pyramidal geometry to four P+0.29- atoms. There are a spread of Cd–P bond distances ranging from 2.61–2.72 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.81–3.03 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.21–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. Both P–P bond lengths are 2.19 Å. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.23 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.21 Å. In the seventh P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP14Pb by Materials Project

CdPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six P+0.29- atoms. There are a spread of Cd–P bond distances ranging from 2.67–2.98 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.82–3.01 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two P+0.29- atoms. There are one shorter (2.16 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to one Pb2+ and two equivalent P+0.29- atoms. Both P–P bond lengths are 2.18 Å. In the third P+0.29- site, P+0.29- is bonded in a distorted see-saw-like geometry to four P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.54 Å. In the fourth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) P–P bond lengths. In the sixth P+0.29- site, P+0.29- is bonded to one Cd2+ and three P+0.29- atoms to form distorted corner-sharing PCdP3 tetrahedra. The P–P bond length is 2.18 Å. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the eighth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCN2 by Materials Project

CdCN2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent N3- atoms to form edge-sharing CdN6 octahedra. All Cd–N bond lengths are 2.41 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(SeO3)4 by Materials Project

Cd3(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cd3(SeO3)4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.73 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.43 Å. There are two inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.76 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+4.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.50+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+4.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4AsPI3 by Materials Project

Cd4AsPI3 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 distorted rectangular see-saw-like geometry to one As3- and three equivalent I1- atoms. The Cd–As bond length is 2.61 Å. All Cd–I bond lengths are 2.95 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to one As3-, one P2-, and three equivalent I1- atoms. The Cd–As bond length is 2.63 Å. The Cd–P bond length is 2.57 Å. There are a spread of Cd–I bond distances ranging from 3.08–3.62 Å. As3- is bonded to four Cd2+ atoms to form AsCd4 trigonal pyramids that share corners with three equivalent PCd3P tetrahedra. P2- is bonded to three equivalent Cd2+ and one P2- atom to form PCd3P tetrahedra that share corners with three equivalent AsCd4 trigonal pyramids. The P–P bond length is 2.20 Å. I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4P2I3 by Materials Project

Cd4P2I3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 2.99–3.63 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 3.10–3.50 Å. In the third Cd2+ site, Cd2+ is bonded to two equivalent P+2.50- and two I1- atoms to form edge-sharing CdP2I2 tetrahedra. There are one shorter (2.68 Å) and one longer (2.72 Å) Cd–P bond lengths. There are one shorter (2.89 Å) and one longer (2.90 Å) Cd–I bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to two P+2.50- and four I1- atoms. Both Cd–P bond lengths are 2.54 Å. There are a spread of Cd–I bond distances ranging from 3.28–3.59 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to three Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to five Cd2+ atoms to form distorted PCd5 trigonal bipyramids that share corners with three equivalent PCd3P tetrahedra and an edgeedge with one PCd5 trigonal bipyramid. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCd(MoO4)4 by Materials Project

UCd(MoO4)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CdO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.41 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.41 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.41 Å. Cd2+ is bonded to seven O2- atoms to form CdO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.31–2.46 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U6+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Cd2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7CdO12 by Materials Project

Mn7CdO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.95 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 1.96 Å. Cd2+ is bonded to twelve O2- atoms to form CdO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.61 Å) and six longer (2.77 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.14+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.14+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Ru2O7 by Materials Project

Ru2Cd2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. All Ru–O bond lengths are 1.95 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six equivalent CdO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.22 Å) and six longer (2.59 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to four equivalent Cd2+ atoms to form corner-sharing OCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGeO3 by Materials Project

CdGeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.23 Å) and three longer (2.52 Å) Cd–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form edge-sharing GeO6 octahedra. There is three shorter (1.92 Å) and three longer (1.97 Å) Ge–O bond length. O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗