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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Rate of Iron Transfer Through the Horse Spleen Ferritin Shell Determined by the Rate of Formation of Prussian Blue and Fe-desferrioxamine Within the Ferritin Cavity

Iron (2+ and 3+) is believed to transfer through the three-fold channels in the ferritin shell during iron deposition and release in animal ferritins. However, the rate of iron transit in and out through these channels has not been reported. The recent synthesis of [Fe(CN)(sub 6)](3-), Prussian Blue (PB) and desferrioxamine (DES) all trapped within the horse spleen ferritin (HoSF) interior makes these measurements feasible. We report the rate of Fe(2+) penetrating into the ferritin interior by adding external Fe(2+) to [Fe(CN)(sub 6)](3-) encapsulated in the HoSF interior and measuring the rate of formation of the resulting encapsulated PB. The rate at which Fe(2+) reacts with [Fe(CN)(sub 6)](3-) in the HoSF interior is much slower than the formation of free PB in solution and is proceeded by a lag period. We assume this lag period and the difference in rate represent the transfer of Fe(2+) through the HoSF protein shell. The calculated diffusion coefficient, D approx. 5.8 x 10(exp -20) square meters per second corresponds to the measured lag time of 10-20 s before PB forms within the HoSF interior. The activation energy for Fe(2+) transfer from the outside solution through the protein shell was determined to be 52.9 kJ/mol by conducting the reactions at 10 to approximately 40 C. The reaction of Fe(3+) with encapsulated [Fe(CN)6](4-) also readily forms PB in the HoSF interior, but the rate is faster than the corresponding Fe(2+) reaction. The rate for Fe(3+) transfer through the ferritin shell was confirmed by measuring the rate of the formation of Fe-DES inside HoSF and an activation energy of 58.4 kJ/mol was determined. An attempt was made to determine the rate of iron (2+ and 3+) transit out from the ferritin interior by adding excess bipyridine or DES to PB trapped within the HoSF interior. However, the reactions are slow and occur at almost identical rates for free and HoSF-encapsulated PB, indicating that the transfer of iron from the interior through the protein shell is faster than the rate-limiting step of PB dissociation. The method described in this work presents a novel way of determining the rate of transfer of iron and possibly other small molecules through the ferritin shell.

Zhang, Bo↗
NASA NTRS2007

Gender Consideration in Experiment Design for Airbrake in Prebreathe

If gender is a confounder of the decompression sickness (DCS) or venous gas emboli (VGE) outcomes of a proposed air break in oxygen prebreathe (PB) project, then decisions about the final experiment design must be made. We evaluated if the incidence of DCS and VGE from tests in altitude chambers over 20 years were different between men and women after resting and exercise prebreathe protocols. Nitrogen washout during PB is our primary risk mitigation strategy to prevent subsequent DCS and VGE in subjects. Bubbles in the pulmonary artery (venous blood) were detected from the precordial position using Doppler ultrasound bubble detectors. The subjects were monitored for VGE for four min at about 15 min intervals for the duration of the altitude exposure, with maximum bubble grade assigned a Spencer Grade of IV. There was no difference in DCS incidence between men and women in either PB protocol. The incidence of VGE and Grade IV VGE is statistically lower in women compared to men after resting PB. Even when 10 tests were compared with Mantel-Haenszel 2 where both men (n = 168) and women (n = 92) appeared, the p-value for VGE incidence was still significant at 0.03. The incidence of VGE and Grade IV VGE is not statistically lower in women compared to men after exercise PB. Even when six tests were compared with Mantel-Haenszel x2 where both men (n = 165) and women (n = 49) appeared, the p-value for VGE incidence was still not significant at 0.90. Our goal is to understand the risk of brief air breaks during PB without other confounding variables invalidating our conclusions. The cost to additionally account for the confounding role of gender on VGE outcome after resting PB is judged excessive. Our decision is to only evaluate air breaks in the exercise PB protocol. So there is no restriction to recruiting women as test subjects.

Conkin, Johnny↗
DOE OSTI2020

Materials Data on LuNiPb by Materials Project

LuNiPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Ni and six equivalent Pb atoms. There are four shorter (2.96 Å) and one longer (2.99 Å) Lu–Ni bond lengths. There are two shorter (3.12 Å) and four longer (3.25 Å) Lu–Pb bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Pb atoms. All Ni–Pb bond lengths are 2.77 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Pb atoms. All Ni–Pb bond lengths are 2.75 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Lu and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhPb by Materials Project

RhPb crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Rh is bonded in a distorted q6 geometry to four equivalent Rh and six Pb atoms. All Rh–Rh bond lengths are 2.89 Å. There are four shorter (2.81 Å) and two longer (2.89 Å) Rh–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Rh atoms. In the second Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CdPb by Materials Project

K2CdPb crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Pb atoms. Both K–Cd bond lengths are 4.01 Å. There are a spread of K–Pb bond distances ranging from 3.79–3.91 Å. In the second K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Pb atoms. Both K–Cd bond lengths are 4.03 Å. There are two shorter (3.78 Å) and two longer (3.94 Å) K–Pb bond lengths. Cd is bonded in a distorted linear geometry to four K and two equivalent Pb atoms. Both Cd–Pb bond lengths are 2.91 Å. Pb is bonded in a 10-coordinate geometry to eight K and two equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2PbAu2 by Materials Project

Yb2Au2Pb crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Pb atoms. There are two shorter (2.99 Å) and four longer (3.06 Å) Yb–Au bond lengths. All Yb–Pb bond lengths are 3.52 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Pb atoms. There are two shorter (2.99 Å) and four longer (3.07 Å) Yb–Au bond lengths. All Yb–Pb bond lengths are 3.56 Å. Au is bonded in a 6-coordinate geometry to six Yb and two equivalent Pb atoms. Both Au–Pb bond lengths are 3.24 Å. Pb is bonded to eight Yb and four equivalent Au atoms to form a mixture of corner and face-sharing PbYb8Au4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Pb(XeF6)3 by Materials Project

PbAs(XeF4)3AsF6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four AsF6 clusters and one PbAs(XeF4)3 sheet oriented in the (0, 0, 1) direction. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the PbAs(XeF4)3 sheet, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.65 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.85 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to one Pb and one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pb(XeF6)3 by Materials Project

PbP(XeF4)3PF6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four PF6 clusters and one PbP(XeF4)3 sheet oriented in the (0, 0, 1) direction. In each PF6 cluster, P is bonded in an octahedral geometry to six F atoms. There is four shorter (1.63 Å) and two longer (1.67 Å) P–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the PbP(XeF4)3 sheet, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.66 Å. P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.61–1.72 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. The F–Xe bond length is 2.08 Å. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the seventh F site, F is bonded in a single-bond geometry to one P atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Pb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Al5Pb by Materials Project

Ba5Al5Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to six Al and three equivalent Pb atoms. There are three shorter (3.74 Å) and three longer (3.79 Å) Ba–Al bond lengths. All Ba–Pb bond lengths are 4.19 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine Al and one Pb atom. There are three shorter (3.53 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Pb bond length is 3.70 Å. In the third Ba site, Ba is bonded to two equivalent Al and three equivalent Pb atoms to form corner-sharing BaAl2Pb3 trigonal bipyramids. Both Ba–Al bond lengths are 3.63 Å. All Ba–Pb bond lengths are 3.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. Both Al–Al bond lengths are 2.84 Å. Pb is bonded to eleven Ba atoms to form distorted face-sharing PbBa11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YPdPb by Materials Project

YPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to four Pd and six equivalent Pb atoms. There are two shorter (2.92 Å) and two longer (2.96 Å) Y–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.44 Å) Y–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Y and three equivalent Pb atoms. All Pd–Pb bond lengths are 3.19 Å. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Y and six equivalent Pb atoms. All Pd–Pb bond lengths are 3.14 Å. Pb is bonded in a 11-coordinate geometry to six equivalent Y and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ga5Pb by Materials Project

Ba5Ga5Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to nine Ga and one Pb atom. There are three shorter (3.54 Å) and six longer (3.57 Å) Ba–Ga bond lengths. The Ba–Pb bond length is 3.62 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to six Ga and three equivalent Pb atoms. There are three shorter (3.58 Å) and three longer (3.78 Å) Ba–Ga bond lengths. All Ba–Pb bond lengths are 4.19 Å. In the third Ba site, Ba is bonded to two equivalent Ga and three equivalent Pb atoms to form corner-sharing BaGa2Pb3 trigonal bipyramids. Both Ba–Ga bond lengths are 3.56 Å. All Ba–Pb bond lengths are 3.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Ba and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å. Pb is bonded to eleven Ba atoms to form distorted face-sharing PbBa11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3In4Pb by Materials Project

Sr3In4Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to nine In and two equivalent Pb atoms. There are a spread of Sr–In bond distances ranging from 3.56–3.86 Å. Both Sr–Pb bond lengths are 3.55 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six In and three equivalent Pb atoms. There are two shorter (3.64 Å) and four longer (3.72 Å) Sr–In bond lengths. There are one shorter (3.54 Å) and two longer (3.60 Å) Sr–Pb bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to six Sr, three equivalent In, and one Pb atom. There are two shorter (2.96 Å) and one longer (3.15 Å) In–In bond lengths. The In–Pb bond length is 3.10 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sr and four In atoms. The In–In bond length is 3.01 Å. Pb is bonded in a 9-coordinate geometry to seven Sr and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Pt2Pb by Materials Project

Yb2Pt2Pb crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Pb atoms. There are two shorter (2.92 Å) and four longer (2.96 Å) Yb–Pt bond lengths. All Yb–Pb bond lengths are 3.42 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Pb atoms. There are two shorter (2.90 Å) and four longer (3.00 Å) Yb–Pt bond lengths. All Yb–Pb bond lengths are 3.47 Å. Pt is bonded in a 6-coordinate geometry to six Yb and two equivalent Pb atoms. Both Pt–Pb bond lengths are 3.03 Å. Pb is bonded to eight Yb and four equivalent Pt atoms to form a mixture of corner and face-sharing PbYb8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlTc2Pb by Materials Project

Tc2AlPb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Tc sites. In the first Tc site, Tc is bonded to four equivalent Tc and four equivalent Pb atoms to form distorted edge-sharing TcTc4Pb4 tetrahedra. All Tc–Tc bond lengths are 2.82 Å. All Tc–Pb bond lengths are 2.82 Å. In the second Tc site, Tc is bonded in a 4-coordinate geometry to four equivalent Tc, four equivalent Al, and six equivalent Pb atoms. All Tc–Al bond lengths are 2.82 Å. All Tc–Pb bond lengths are 3.25 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Tc and four equivalent Pb atoms. All Al–Pb bond lengths are 2.82 Å. Pb is bonded in a distorted body-centered cubic geometry to ten Tc and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As9Pb7S20 by Materials Project

Pb7As9S20 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted edge-sharing PbS6 pentagonal pyramids. There are a spread of Pb–S bond distances ranging from 2.86–3.15 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted edge-sharing PbS6 pentagonal pyramids. There are a spread of Pb–S bond distances ranging from 2.87–3.23 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.51 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.55 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.21 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.76 Å. There are nine inequivalent As+2.89+ sites. In the first As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.32 Å. In the second As+2.89+ site, As+2.89+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.58 Å. In the third As+2.89+ site, As+2.89+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.96 Å. In the fourth As+2.89+ site, As+2.89+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.79 Å. In the fifth As+2.89+ site, As+2.89+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–3.00 Å. In the sixth As+2.89+ site, As+2.89+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.64 Å. In the seventh As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) As–S bond lengths. In the eighth As+2.89+ site, As+2.89+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.38 Å. In the ninth As+2.89+ site, As+2.89+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As+2.89+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.89+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.89+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.89+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.89+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two As+2.89+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.89+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Pb2+ and two As+2.89+ atoms. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and two As+2.89+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pb2+ and one As+2.89+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Pb2+ and two As+2.89+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.89+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.89+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.89+ atom. In the twentieth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.89+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPdPb by Materials Project

CaPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.13 Å) and one longer (3.21 Å) Ca–Pd bond lengths. There are two shorter (3.29 Å) and four longer (3.43 Å) Ca–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.91 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.96 Å. Pb is bonded in a distorted q6 geometry to six equivalent Ca and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YPdPb by Materials Project

YPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.09 Å) and one longer (3.14 Å) Y–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.38 Å) Y–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.92 Å. Pb is bonded in a distorted q6 geometry to six equivalent Y and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb2 by Materials Project

MgPb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgPb2 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.19–3.34 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗