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DOE OSTI2020

Materials Data on Na2Pd(NO3)4 by Materials Project

Na2Pd(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.92 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.24 Å) and one longer (1.33 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pd2+, and one N5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one N5+ atom.

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Materials Data on RbCuPdSe5 by Materials Project

RbPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.81 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.51 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one Rb1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.45 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pd2+, one Cu1+, and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.38 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Se+0.80- atom.

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Materials Data on RbPdC4Br by Materials Project

RbPdC4Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent Br1- atoms. All Rb–Br bond lengths are 3.72 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent C+0.50- and two equivalent Br1- atoms to form corner-sharing PdC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–C bond lengths are 2.00 Å. Both Pd–Br bond lengths are 2.77 Å. In the second Pd2+ site, Pd2+ is bonded to four equivalent C+0.50- and two Br1- atoms to form corner-sharing PdC4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–C bond lengths are 2.01 Å. Both Pd–Br bond lengths are 2.62 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a linear geometry to one Pd2+ and one C+0.50- atom. The C–C bond length is 1.25 Å. In the second C+0.50- site, C+0.50- is bonded in a linear geometry to one Pd2+ and one C+0.50- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two Pd2+ atoms to form a mixture of edge and corner-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two Pd2+ atoms to form a mixture of edge and corner-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Br–Rb bond lengths are 3.72 Å. The Br–Pd bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
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Materials Data on RbPdF3 by Materials Project

RbPdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. All Rb–F bond lengths are 3.07 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.17 Å. F1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing FRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on KPdF3 by Materials Project

KPdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. All K–F bond lengths are 3.05 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.15 Å. F1- is bonded to four equivalent K1+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing FK4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
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Materials Data on CsPdF3 by Materials Project

CsPdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. All Cs–F bond lengths are 3.12 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.21 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing FCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on K2Pd(S4O13)2 by Materials Project

K2Pd(S4O13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.27 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.75 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.80 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K2Pd(CN)4 by Materials Project

K2Pd(CN)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.34 Å. Pd2+ is bonded in a square co-planar geometry to four C2+ atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Pd–C bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C2+ atom.

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Materials Data on Rb2Pd(S4O13)2 by Materials Project

Rb2Pd(S4O13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.42 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.75 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.81 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom.

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Materials Data on EuSi2PdAu by Materials Project

EuPdAuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu3+ is bonded to eight equivalent Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent AuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with four equivalent PdSi4 tetrahedra, edges with four equivalent AuSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. All Eu–Si bond lengths are 3.30 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Pd–Si bond lengths are 2.55 Å. Au3+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent EuSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Au–Si bond lengths are 2.55 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Eu3+, two equivalent Pd2+, two equivalent Au3+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

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Materials Data on K2H4Pd by Materials Project

K2PdH4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent H1- atoms. All K–H bond lengths are 2.87 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent H1- atoms. All K–H bond lengths are 2.87 Å. In the third K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent H1- atoms. All K–H bond lengths are 2.87 Å. In the fourth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent H1- atoms. All K–H bond lengths are 2.87 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.66 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.66 Å. H1- is bonded to four K1+ and one Pd2+ atom to form a mixture of face, edge, and corner-sharing HK4Pd square pyramids.

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Materials Data on La6P17Pd6 by Materials Project

La6Pd6P17 crystallizes in the cubic I-43m space group. The structure is three-dimensional. La+2.50+ is bonded in a 7-coordinate geometry to nine P+1.59- atoms. There are a spread of La–P bond distances ranging from 3.00–3.45 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent P+1.59- atoms. All Pd–P bond lengths are 2.36 Å. There are three inequivalent P+1.59- sites. In the first P+1.59- site, P+1.59- is bonded in a 5-coordinate geometry to three equivalent La+2.50+, two equivalent Pd2+, and one P+1.59- atom. The P–P bond length is 2.22 Å. In the second P+1.59- site, P+1.59- is bonded in a 6-coordinate geometry to three equivalent La+2.50+ and three equivalent P+1.59- atoms. In the third P+1.59- site, P+1.59- is bonded in an octahedral geometry to six equivalent La+2.50+ atoms.

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Materials Data on Sr2PdO3 by Materials Project

Sr2PdO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.71 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Pd2+ atoms to form OSr4Pd2 octahedra that share corners with fourteen OSr4Pd2 octahedra, edges with two equivalent OSr4Pd2 octahedra, and faces with four equivalent OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Pd2+ atom to form OSr5Pd octahedra that share corners with eleven OSr4Pd2 octahedra, edges with eight equivalent OSr5Pd octahedra, and faces with two equivalent OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
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Materials Data on CsPdCl3 by Materials Project

CsPdCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight PdCl6 octahedra. All Cs–Cl bond lengths are 3.58 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–Cl bond lengths are 2.54 Å. In the second Pd2+ site, Pd2+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–Cl bond lengths are 2.52 Å. Cl1- is bonded to four equivalent Cs1+ and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on Ba2PdO3 by Materials Project

Ba2PdO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.69–2.85 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form OBa4Pd2 octahedra that share corners with fourteen OBa4Pd2 octahedra, edges with two equivalent OBa4Pd2 octahedra, and faces with four equivalent OBa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Pd2+ atom to form OBa5Pd octahedra that share corners with eleven OBa4Pd2 octahedra, edges with eight equivalent OBa5Pd octahedra, and faces with two equivalent OBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

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Materials Data on Cs2HgPdF6 by Materials Project

Cs2PdHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent PdF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 3.23 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.21 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.35 Å. F1- is bonded to four equivalent Cs1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted face, edge, and corner-sharing FCs4HgPd octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
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Materials Data on RbPdCl3 by Materials Project

RbPdCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent PdCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.50–3.57 Å. Pd2+ is bonded to six Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Pd–Cl bond lengths are 2.50 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
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Materials Data on CsPdBr3 by Materials Project

CsPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent PdBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.74–3.80 Å. Pd2+ is bonded to six Br1- atoms to form PdBr6 octahedra that share corners with six equivalent PdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Pd–Br bond lengths are 2.67 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

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