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At least 325 records · Page 18
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DOE OSTI2020

Materials Data on Rb2U(PdS2)3 by Materials Project

Rb2U(PdS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.33 Å) and four longer (3.34 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.74–3.80 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.68 Å) and two longer (2.70 Å) U–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, one U4+, and two Pd2+ atoms. In the second S2- site, S2- is bonded to three Rb1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing SRb3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(PdSe2)3 by Materials Project

Rb2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.46 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.79–4.02 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.84 Å) U–Se bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.51 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+, one U4+, and two Pd2+ atoms. In the second Se2- site, Se2- is bonded to three Rb1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, face, and corner-sharing SeRb3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 28–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2U(PdS2)3 by Materials Project

K2U(PdS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.21 Å) and four longer (3.22 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.60–3.80 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) U–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.41 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, one U4+, and two Pd2+ atoms. In the second S2- site, S2- is bonded to three K1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing SK3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2U(PdS2)3 by Materials Project

Cs2U(PdS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Cs–S bond lengths are 3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.82–4.02 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.68 Å) and two longer (2.71 Å) U–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.40 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+, one U4+, and two Pd2+ atoms. In the second S2- site, S2- is bonded to three Cs1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, face, and corner-sharing SCs3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 26–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSiPd by Materials Project

NdPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 3.02–3.18 Å. There are a spread of Nd–Si bond distances ranging from 3.16–3.33 Å. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.19 Å. In the third Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 2.99–3.22 Å. There are a spread of Nd–Si bond distances ranging from 3.12–3.33 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to five Nd2+ and three Si4- atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to three equivalent Nd2+ and three equivalent Si4- atoms. There are two shorter (2.57 Å) and one longer (2.64 Å) Pd–Si bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to four Nd2+ and four Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.59–2.93 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+ and four Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.64 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three Pd2+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A critical comparison of CH∙∙∙π versus π∙∙∙π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C 2h ), minimum) and CH∙∙∙π (T-shaped or T(C 2v ), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol -1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol -1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to the other benzene is worth 0.1 kcal mol -1 . As previously discussed in the literature, the MP2 level of theory does not provide a close match for either the energy or structure, yet the SCS-MP2 yields structures in excellent agreement with respect to the CCSD(T) result. It is found that the SCS-MI-MP2 also gives optimized structures very close to SCS-MP2 (within ~0.01 Å of the benchmark). Despite the closer match in structure, the spin-biased MP2 methods (SCS-, SCS-MI-, and SOS-MP2) incorrectly predict the relative stabilities of the isomers. That said, none of the spin biased MP2 methods offers a good compromise between energy and structure for the systems examined. Finally, the CCSD(T)/CBS benchmarks were used to assess the performance of 13 DFT functionals selected from different rungs of Jacob's ladder. Several functionals such as TPSS-D3, B3LYP-D3, B97-D, B97-D3, and B2PLYP-D3 provided a good description of the binding energies for both CH∙∙∙π and π∙∙∙π interactions, yielding values within 6% of the CCSD(T)/CBS benchmark values. Unlike the MP2 methods, these functionals correctly predict the relative stability of the PD(C 2h ) and T(C 2v ) dimers. Further, we find that there is no systematic improvement as Jacob's ladder is ascended (increased complexity of functional). The best functionals that result in a good compromise between structure and energy accuracy are B97-D3 and B2PLYP-D3 for both the CH∙∙∙π and π∙∙∙π interaction. Despite the impressive performance of these functionals, a challenge that remains is ensuring the transferability of these density functionals in accurately describing the interaction between dimers of larger aromatic molecules, the latter requiring high-level benchmarks for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on TePdSe by Materials Project

PdSeTe crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form PdTe3Se3 octahedra that share corners with three equivalent TePd3Se3 octahedra, edges with three equivalent TePd3Se3 octahedra, and edges with six equivalent PdTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 19°. All Pd–Te bond lengths are 2.68 Å. All Pd–Se bond lengths are 2.61 Å. Te2- is bonded to three equivalent Pd4+ and three equivalent Se2- atoms to form distorted TePd3Se3 octahedra that share corners with three equivalent PdTe3Se3 octahedra, edges with three equivalent PdTe3Se3 octahedra, and edges with six equivalent TePd3Se3 octahedra. The corner-sharing octahedral tilt angles are 19°. All Te–Se bond lengths are 3.37 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Pd4+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Pd3Se4 by Materials Project

Cu2Pd3Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Pd–Se bond distances ranging from 2.48–2.53 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Pd–Se bond lengths. Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.88 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pd2+ and one Cu1+ atom to form distorted corner-sharing SeCuPd3 tetrahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Pd2+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3PdBr5 by Materials Project

PdTl3Br5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Pd–Br bond distances ranging from 2.46–2.48 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.16–3.90 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–3.94 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.36–4.03 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to one Pd2+ and five Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPr2PdO5 by Materials Project

Pr2BaPdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.00 Å) and eight longer (3.05 Å) Ba–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.64 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing OBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm2PdO5 by Materials Project

BaSm2PdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.98 Å) and eight longer (3.01 Å) Ba–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.58 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sm3+ atoms to form distorted corner-sharing OBa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Sm3+, and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY2PdO5 by Materials Project

BaY2PdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (2.98 Å) Ba–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.53 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Y3+ atoms to form distorted corner-sharing OBa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Y3+, and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTb2PdO5 by Materials Project

BaTb2PdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (2.98 Å) Ba–O bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.53 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tb3+ atoms to form distorted corner-sharing OBa2Tb4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Tb3+, and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2U(PdSe2)3 by Materials Project

Cs2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.12 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.85 Å) U–Se bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cs1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–83°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U4+, and two Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Annual carbon sequestration and loss rates under altered hydrology and fire regimes in southeastern USA pocosin peatlands

Peatlands drained for agriculture or forestry are susceptible to the rapid release of greenhouse gases (GHGs) through enhanced microbial decomposition and increased frequency of deep peat fires. We present evidence that rewetting drained subtropical wooded peatlands (STWPs) along the southeastern USA coast, primarily pocosin bogs, could prevent significant carbon (C) losses. To quantify GHG emissions and storage from drained and rewetted pocosin we used eddy covariance techniques, the first such estimates that have been applied to this major bog type, on a private drained (PD) site supplemented by static chamber measurements at PD and Pocosin Lakes National Wildlife Refuge. Net ecosystem exchange measurements showed that the loss was 21.2 Mg CO2 ha –1 year –1 (1 Mg = 10 6 g) in the drained pocosin. Under a rewetted scenario, where the annual mean water table depth (WTD) decreased from 60 to 30 cm, the C loss was projected to fall to 2 Mg CO 2 ha –1 year –1 , a 94% reduction. If the WTD was 20 cm, the peatlands became a net carbon sink (–3.3 Mg CO2 ha –1 year –1 ). Hence, net C reductions could reach 24.5 Mg CO 2 ha –1 year –1 , and when scaled up to the 4000 ha PD site nearly 100,000 Mg CO 2 year –1 of creditable C could be amassed. We conservatively estimate among the 0.75 million ha of southeastern STWPs, between 450 and 770 km 2 could be rewet, reducing annual GHG emissions by 0.96–1.6 Tg (1 Tg = 10 12 g) of CO 2 , through suppressed microbial decomposition and 1.7–2.8 Tg via fire prevention, respectively. Despite covering <0.01% of US land area, rewetting drained pocosin can potentially provide 2.4% of the annual CO 2 nationwide reduction target of 0.18 Pg (1 Pg = 10 15 g). Finally, suggesting pocosin restoration can contribute disproportionately to the US goal of achieving net-zero emission by 2050.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on BaNd2PdO5 by Materials Project

Nd2BaPdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.99 Å) and eight longer (3.03 Å) Ba–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaDy2PdO5 by Materials Project

BaDy2PdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.96 Å) and eight longer (2.97 Å) Ba–O bond lengths. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.52 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Dy3+ atoms to form distorted corner-sharing OBa2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Dy3+, and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHo2PdO5 by Materials Project

Ho2BaPdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. All Ba–O bond lengths are 2.96 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.51 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ho3+ atoms to form distorted corner-sharing OBa2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Ho3+, and one Pd2+ atom.

36 MATERIALS SCIENCE↗