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DOE OSTI2020

Materials Data on K2B6H5NO2 by Materials Project

K2B5NH4O2BH crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two boranediylradical molecules and one K2B5NH4O2 sheet oriented in the (0, 0, 1) direction. In the K2B5NH4O2 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two O2- atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four H1+ and four O2- atoms to form distorted edge-sharing KH4O4 hexagonal bipyramids. There are two shorter (2.87 Å) and two longer (2.88 Å) K–H bond lengths. All K–O bond lengths are 2.94 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.50 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. N3- is bonded in a trigonal planar geometry to one B and two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mn(AsS4)2 by Materials Project

K4Mn(AsS4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with four equivalent MnS6 octahedra, corners with two equivalent AsS4 tetrahedra, edges with two equivalent KS6 octahedra, and edges with two equivalent AsS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of K–S bond distances ranging from 3.28–3.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.70 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.76 Å. In the fifth K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent AsS4 tetrahedra, edges with two equivalent KS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with two equivalent AsS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.20–3.30 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent KS6 octahedra, an edgeedge with one KS6 octahedra, an edgeedge with one MnS6 octahedra, and edges with three AsS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mn–S bond distances ranging from 2.55–2.79 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share a cornercorner with one KS6 octahedra, an edgeedge with one KS6 octahedra, and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of As–S bond distances ranging from 2.16–2.22 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share a cornercorner with one KS6 octahedra, an edgeedge with one KS6 octahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of As–S bond distances ranging from 2.17–2.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Mn2+, and one As5+ atom. In the second S2- site, S2- is bonded to four K1+ and one As5+ atom to form distorted SK4As trigonal bipyramids that share a cornercorner with one SK4MnAs octahedra, corners with two SK4As trigonal bipyramids, an edgeedge with one SK4MnAs octahedra, and edges with two SK4As trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Mn2+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Mn2+, and one As5+ atom. In the fifth S2- site, S2- is bonded to four K1+ and one As5+ atom to form distorted SK4As trigonal bipyramids that share corners with two equivalent SK4MnAs octahedra, a cornercorner with one SK4As trigonal bipyramid, an edgeedge with one SK4MnAs octahedra, and edges with two SK4As trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–65°. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one As5+ atom. In the seventh S2- site, S2- is bonded to four K1+, one Mn2+, and one As5+ atom to form distorted SK4MnAs octahedra that share corners with three SK4As trigonal bipyramids, an edgeedge with one SK4MnAs octahedra, and edges with two SK4As trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Mn2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zr6BeCl15 by Materials Project

K2BeZr6Cl15 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.53–3.60 Å. In the second K site, K is bonded to eight Cl atoms to form distorted KCl8 hexagonal bipyramids that share corners with four equivalent ZrBeCl5 octahedra and edges with six ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of K–Cl bond distances ranging from 3.45–3.54 Å. Be is bonded in an octahedral geometry to six Zr atoms. There are two shorter (2.37 Å) and four longer (2.40 Å) Be–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four equivalent ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.69 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share a cornercorner with one KCl8 hexagonal bipyramid, corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.65 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent Zr atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one K and two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Zr atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Zr atoms. In the sixth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgO3 by Materials Project

KAgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent AgO6 octahedra. All K–O bond lengths are 2.96 Å. Ag is bonded to six equivalent O atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–O bond lengths are 2.10 Å. O is bonded to four equivalent K and two equivalent Ag atoms to form a mixture of distorted corner, edge, and face-sharing OK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCoO3 by Materials Project

KCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All K–O bond lengths are 2.74 Å. Co is bonded to six equivalent O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.94 Å. O is bonded to four equivalent K and two equivalent Co atoms to form a mixture of distorted face, edge, and corner-sharing OK4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCdO3 by Materials Project

KCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent CdO6 octahedra. All K–O bond lengths are 3.07 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.17 Å. O is bonded to four equivalent K and two equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing OK4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSi2HO5 by Materials Project

KHSi2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.86 Å) and four longer (3.06 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.94 Å) and four longer (3.08 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.73 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AsSe3 by Materials Project

K3AsSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are three shorter (3.30 Å) and three longer (3.47 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are three shorter (3.33 Å) and three longer (3.42 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are three shorter (3.52 Å) and three longer (3.75 Å) K–Se bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. Se2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, face, and corner-sharing SeK6As pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2UI5 by Materials Project

K2UI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–3.99 Å. U3+ is bonded to seven I1- atoms to form distorted edge-sharing UI7 pentagonal bipyramids. There are a spread of U–I bond distances ranging from 3.18–3.29 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent U3+ atoms. In the second I1- site, I1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4U trigonal bipyramids. In the third I1- site, I1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4U trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one U3+ atom to form a mixture of distorted corner and edge-sharing IK4U trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CeCl5 by Materials Project

K2CeCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.47 Å. Ce3+ is bonded to seven Cl1- atoms to form distorted edge-sharing CeCl7 pentagonal bipyramids. There are a spread of Ce–Cl bond distances ranging from 2.80–2.89 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ce3+ atom to form distorted ClK4Ce trigonal bipyramids that share corners with four equivalent ClK2Ce2 tetrahedra, corners with eight ClK4Ce trigonal bipyramids, edges with four equivalent ClK2Ce2 tetrahedra, an edgeedge with one ClK4Ce trigonal bipyramid, and a faceface with one ClK4Ce trigonal bipyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ce3+ atom to form distorted ClK4Ce trigonal bipyramids that share corners with eight equivalent ClK2Ce2 tetrahedra, corners with four equivalent ClK4Ce trigonal bipyramids, edges with two equivalent ClK2Ce2 tetrahedra, edges with three ClK4Ce trigonal bipyramids, and a faceface with one ClK4Ce trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ce3+ atoms to form distorted ClK2Ce2 tetrahedra that share corners with six equivalent ClK2Ce2 tetrahedra, corners with six ClK4Ce trigonal bipyramids, an edgeedge with one ClK2Ce2 tetrahedra, and edges with three ClK4Ce trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2EuCl5 by Materials Project

K2EuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.44 Å. Eu3+ is bonded to seven Cl1- atoms to form distorted edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.80–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Eu3+ atom to form distorted ClK4Eu trigonal bipyramids that share corners with four equivalent ClK2Eu2 tetrahedra, corners with eight ClK4Eu trigonal bipyramids, edges with four equivalent ClK2Eu2 tetrahedra, an edgeedge with one ClK4Eu trigonal bipyramid, and a faceface with one ClK4Eu trigonal bipyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Eu3+ atom to form distorted ClK4Eu trigonal bipyramids that share corners with eight equivalent ClK2Eu2 tetrahedra, corners with four equivalent ClK4Eu trigonal bipyramids, edges with two equivalent ClK2Eu2 tetrahedra, edges with three ClK4Eu trigonal bipyramids, and a faceface with one ClK4Eu trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Eu3+ atoms to form distorted ClK2Eu2 tetrahedra that share corners with six equivalent ClK2Eu2 tetrahedra, corners with six ClK4Eu trigonal bipyramids, an edgeedge with one ClK2Eu2 tetrahedra, and edges with three ClK4Eu trigonal bipyramids.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Computer simulation of concentrated solid solution strengthening

The interaction forces between a straight edge dislocation moving through a three-dimensional block containing a random array of solute atoms were determined. The yield stress at 0 K was obtained by determining the average maximum solute-dislocation interaction force that is encountered by edge dislocation, and an expression relating the yield stress to the length of the dislocation and the solute concentration is provided. The magnitude of the solid solution strengthening due to solute atoms can be determined directly from the numerical results, provided the dislocation line length that moves as a unit is specified.

Kuo, C. T. K.↗
DOE OSTI2020

Materials Data on K3BiTe3 by Materials Project

K3BiTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are three shorter (3.70 Å) and three longer (3.78 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are three shorter (3.53 Å) and three longer (3.72 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are three shorter (3.54 Å) and three longer (3.73 Å) K–Te bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 2.92 Å. Te2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing TeK6Bi pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nafion Passivation of c-Si Surface and Edge for Electron Paramagnetic Resonance

Effective surface passivation of crystalline silicon (c-Si) surface by reducing the carrier recombination rate has led to modern c-Si solar cells with efficiencies > 25% in both laboratory and industrial settings. Typical mainstream surface passivation techniques include high-temperature silicon oxide (SiOx), amorphous silicon (a-Si:H), hydrogen-rich silicon nitride (SiNx), and aluminum oxide (Al2O3) [1]. They have demonstrated excellent surface recombination velocity of < 1 cm/s owing to both chemical passivation (via the hydrogen saturation of Si dangling bonds at the c-Si surface), and field-effect passivation (via the band bending from the fixed charge of the dielectric layers). Recently, several groups have studied solution-based organic materials for c-Si passivation, including bis(trifluoromethane)sulfonimide (TFSI), polystyrenesulfonate, and Nafion [2, 3] via spin or dip coating. All films were processed at ambient room temperature, and a high lifetime of 12 ms, as well as a low saturation current density (J0) of 16 fA/cm2, have been demonstrated using Nafion passivation [2]. However, despite the air instability, Nafion has several advantages when introduced to PV applications: (a) Wafer quality can be measured at high throughput after several process stages. (b) It is compatible with PL mapping, compared to HF liquid passivation which cannot be performed in room ambient. (c) Nafion process is fast and poses fewer constraints on process complexity, and cleanness, compared to Al2O3 and a-Si:H passivation. (d) Nafion is the ideal room temperature passivation, which can be applied onto a small fragment of a degraded module to investigate microscopic mechanisms when studying degradation mechanisms. Edge passivation is needed for advanced characterization tests such as Electron Paramagnetic Resonance (EPR), Electrically Detected Magnetic Resonance (EDMR), Deep Level Transient Spectroscopy (DLTS), local cell current-voltage (J-V), and Suns-Voc. In such cases, the laser-damaged minicell edges will obscure the true degradation mechanisms, and Nafion can effectively passivate them without causing further degradation through elevated-temperature processes. In this contribution, we show the passivation results of Nafion on bare nCz and compare it with a Al2O3 witness. We highlight the importance of edge pre-treatment before Nafion to achieve good passivation. We show that Nafion can reach decent passivation without undergoing high-temperature processes. We also explore the temperature dependency of Nafion through photoluminescence (PL) study and demonstrate the application of Nafion under cryogenic temperature (~6 K) through EPR. Our results reveal that Nafion can reduce surface and edge Si dangling bonds at low temperatures. Thus, it can be used as an effective room temperature passivation technique for advanced characterization methods.

c-Si↗
DOE OSTI2020

Materials Data on K3SbSe3 by Materials Project

K3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are three shorter (3.31 Å) and three longer (3.50 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are three shorter (3.33 Å) and three longer (3.48 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (3.57 Å) and three longer (3.67 Å) K–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3BiO3 by Materials Project

K3BiO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. K1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.72–2.91 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.11 Å. O2- is bonded to five equivalent K1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OK5Bi octahedra. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Ti by Materials Project

KMg6Ti is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, edges with four equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Ti2 cuboctahedra, and faces with six equivalent TiMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.28–3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.48 Å. There are one shorter (3.26 Å) and one longer (3.29 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Ti atoms to form distorted MgK2Mg8Ti2 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with six equivalent MgK2Mg8Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Ti2 cuboctahedra, and faces with two equivalent TiMg12 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Ti bond lengths are 3.33 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are one shorter (3.08 Å) and one longer (3.47 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.20 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent MgK2Mg8Ti2 cuboctahedra, corners with six equivalent TiMg12 cuboctahedra, edges with two equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRhO3 by Materials Project

KRhO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. All K–O bond lengths are 2.82 Å. Rh is bonded to six equivalent O atoms to form RhO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 2.00 Å. O is bonded to four equivalent K and two equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing OK4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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