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DOE OSTI2020

Materials Data on K2Cd3Te4 by Materials Project

K2Cd3Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 octahedra that share corners with twelve CdTe4 tetrahedra, edges with six KTe6 octahedra, and edges with three CdTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.67–3.80 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 octahedra that share corners with ten CdTe4 tetrahedra, edges with six KTe6 octahedra, and edges with four CdTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.56–3.80 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with eight KTe6 octahedra, corners with four CdTe4 tetrahedra, edges with two KTe6 octahedra, and edges with two CdTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–97°. There are a spread of Cd–Te bond distances ranging from 2.83–2.99 Å. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with six KTe6 octahedra, corners with four equivalent CdTe4 tetrahedra, edges with three KTe6 octahedra, and edges with two equivalent CdTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–95°. There are a spread of Cd–Te bond distances ranging from 2.83–2.97 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms. In the third Te2- site, Te2- is bonded to three K1+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing TeK3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn2BCl2O3 by Materials Project

KZn2BO3Cl2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent ZnClO3 tetrahedra and edges with six equivalent KCl6 octahedra. All K–Cl bond lengths are 3.26 Å. Zn2+ is bonded to three equivalent O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent KCl6 octahedra and corners with three equivalent ZnClO3 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Zn–O bond lengths are 1.97 Å. The Zn–Cl bond length is 2.28 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. Cl1- is bonded to three equivalent K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK3Zn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHoF4 by Materials Project

KHoF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.55–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.01 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.61–3.03 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.06 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one HoF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six HoF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.09 Å. In the sixth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.90 Å. There are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.30 Å. In the second Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. In the third Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.29 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. In the fifth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.16–2.29 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven F1- atoms to form HoF7 pentagonal bipyramids that share corners with five HoF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one HoF7 pentagonal bipyramid. There are a spread of Ho–F bond distances ranging from 2.21–2.28 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Ho3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ho3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Ho3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of corner and edge-sharing FK3Ho tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Ho3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing FK3Ho tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd3Se4 by Materials Project

K2Cd3Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with ten CdSe4 tetrahedra, edges with six KSe6 octahedra, and edges with four CdSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.35–3.57 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with twelve CdSe4 tetrahedra, edges with six KSe6 octahedra, and edges with three CdSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.47–3.58 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six KSe6 octahedra, corners with four equivalent CdSe4 tetrahedra, edges with three KSe6 octahedra, and edges with two equivalent CdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–95°. There are a spread of Cd–Se bond distances ranging from 2.64–2.79 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with eight KSe6 octahedra, corners with four CdSe4 tetrahedra, edges with two KSe6 octahedra, and edges with two CdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–95°. There are a spread of Cd–Se bond distances ranging from 2.65–2.81 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms. In the third Se2- site, Se2- is bonded to three K1+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing SeK3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYF4 by Materials Project

KYF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.57–3.07 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.01 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.64–3.08 Å. In the sixth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.93 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.32 Å. In the second Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.29 Å. In the third Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the fourth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. In the fifth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the sixth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of edge and corner-sharing FK3Y tetrahedra. In the fourteenth F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the fifteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the eighteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with eight FK2Y2 tetrahedra and an edgeedge with one FK3Y tetrahedra. In the twenty-second F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Role of deep levels and barrier height lowering in current-flow mechanism in 150 μ m thick epitaxial n-type 4H–SiC Schottky barrier radiation detectors

Schottky barrier detectors (SBDs) require larger surface areas than conventional electronics to increase the detection efficiency although such SBDs manifest large diode ideality factors due to inhomogeneous areal distribution of surface barrier height (SBH). Inhomogeneous SBH distributions lead to various current flow mechanisms in SBDs, which need to be identified to optimize detector performance. In this Letter, we identify the current flow mechanism in large area Schottky barrier diodes for radiation detection fabricated on 150 μm thick n-4H–SiC epitaxial layers. The analysis of temperature-dependent forward current–voltage (I–V–T) characteristics of SBDs revealed two linear regions in current–voltage curves up to 450 K, one corresponding to the current flow through a low barrier patch, while the other corresponds to that of average barrier distribution. Applying a SBH distribution model to the reverse I–V–T characteristics, an activation energy of 0.76 eV for the current flow over the Schottky barrier was calculated. Additionally, the activation energy did not directly correspond to any of the defect levels observed from the deep level transient spectroscopy (DLTS). Above 450 K, a Schottky type barrier lowering suggested a current flow through a low barrier patch of ≈ 0.8 eV. The absence of any SBH lowering below 450 K indicated that the current corresponded to a neutrally charged trap level at ≈ 0.6 eV below the conduction band edge, which was consistent with DLTS measurements revealing the presence of an electron trap level Z1/2 at 0.59 eV below the conduction band edge.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Materials Data on K by Materials Project

K crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight equivalent K atoms. All K–K bond lengths are 4.61 Å. In the second K site, K is bonded to seven K atoms to form a mixture of distorted corner, edge, and face-sharing KK7 pentagonal bipyramids. There are four shorter (4.29 Å) and one longer (4.46 Å) K–K bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Al2O by Materials Project

K4Al2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K is bonded in a distorted single-bond geometry to three equivalent Al and one O atom. All K–Al bond lengths are 3.27 Å. The K–O bond length is 2.86 Å. Al is bonded to six equivalent K atoms to form distorted AlK6 octahedra that share edges with six equivalent AlK6 octahedra and faces with two equivalent OK4 tetrahedra. O is bonded to four equivalent K atoms to form OK4 tetrahedra that share faces with four equivalent AlK6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoO2F5 by Materials Project

K2MoO2F5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are one shorter (2.94 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.66–3.04 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.91–3.07 Å. Mo is bonded in an octahedral geometry to one O and five F atoms. The Mo–O bond length is 1.72 Å. There are a spread of Mo–F bond distances ranging from 1.99–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form distorted edge-sharing FK3Mo tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KErF4 by Materials Project

KErF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one ErF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six ErF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.56–3.05 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one ErF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six ErF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.02 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.07 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one ErF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six ErF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.08 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.61–2.90 Å. There are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.15–2.31 Å. In the second Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share corners with five ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.21–2.28 Å. In the third Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.13–2.31 Å. In the fourth Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share corners with five ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.21–2.28 Å. In the fifth Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.15–2.31 Å. In the sixth Er3+ site, Er3+ is bonded to seven F1- atoms to form ErF7 pentagonal bipyramids that share corners with five ErF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one ErF7 pentagonal bipyramid. There are a spread of Er–F bond distances ranging from 2.21–2.28 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Er3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Er3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Er3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Er3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Er3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of edge and corner-sharing FK3Er tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Er3+ atom to form a mixture of distorted edge and corner-sharing FK3Er tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7H12Pt4C16(N8O3)2 by Materials Project

K7Pt4C16H12(N8O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three N3- and two O2- atoms to form distorted edge-sharing KN3O2 square pyramids. There are a spread of K–N bond distances ranging from 2.85–3.03 Å. There are one shorter (2.85 Å) and one longer (2.94 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.81–3.25 Å. The K–O bond length is 2.79 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.92 Å) and one longer (3.25 Å) K–N bond lengths. There are one shorter (2.70 Å) and one longer (2.86 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.92 Å) and one longer (3.26 Å) K–N bond lengths. There are one shorter (2.71 Å) and one longer (2.87 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) K–N bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) K–O bond lengths. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.81–3.23 Å. The K–O bond length is 2.76 Å. In the seventh K1+ site, K1+ is bonded to three N3- and two O2- atoms to form distorted edge-sharing KN3O2 square pyramids. There are a spread of K–N bond distances ranging from 2.84–3.04 Å. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a square co-planar geometry to two C+3.06+ and two N3- atoms. Both Pt–C bond lengths are 2.01 Å. Both Pt–N bond lengths are 1.99 Å. In the second Pt2- site, Pt2- is bonded in a rectangular see-saw-like geometry to two C+3.06+ and two N3- atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Pt–C bond lengths. Both Pt–N bond lengths are 1.98 Å. In the third Pt2- site, Pt2- is bonded in a square co-planar geometry to two C+3.06+ and two equivalent N3- atoms. Both Pt–C bond lengths are 2.01 Å. Both Pt–N bond lengths are 1.99 Å. In the fourth Pt2- site, Pt2- is bonded in a rectangular see-saw-like geometry to two C+3.06+ and two N3- atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Pt–C bond lengths. There is one shorter (1.98 Å) and one longer (1.99 Å) Pt–N bond length. There are fourteen inequivalent C+3.06+ sites. In the first C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the sixth C+3.06+ site, C+3.06+ is bonded in a distorted linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the seventh C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the ninth C+3.06+ site, C+3.06+ is bonded in a distorted linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the tenth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the eleventh C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the twelfth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the thirteenth C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourteenth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are fifteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+3.06+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. In the sixth N3- site, N3- is bonded in a single-bond geometry to two K1+ and one C+3.06+ atom. In the seventh N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. The N–C bond length is 1.18 Å. In the eighth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the ninth N3- site, N3- is bonded in a distorted linear geometry to one Pt2- and one C+3.06+ atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+3.06+ atom. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. In the twelfth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the thirteenth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+3.06+ atom. In the fourteenth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd3S4 by Materials Project

K2Cd3S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form KS6 octahedra that share corners with twelve CdS4 tetrahedra, edges with six KS6 octahedra, and edges with three CdS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.37–3.41 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with ten CdS4 tetrahedra, edges with six KS6 octahedra, and edges with four CdS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.18–3.45 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight KS6 octahedra, corners with four CdS4 tetrahedra, edges with two KS6 octahedra, and edges with two CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–93°. There are a spread of Cd–S bond distances ranging from 2.53–2.70 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six KS6 octahedra, corners with four equivalent CdS4 tetrahedra, edges with three KS6 octahedra, and edges with two equivalent CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–95°. There are a spread of Cd–S bond distances ranging from 2.52–2.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three K1+ and three Cd2+ atoms to form a mixture of distorted corner and edge-sharing SK3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second S2- site, S2- is bonded to three K1+ and three Cd2+ atoms to form a mixture of distorted corner and edge-sharing SK3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K by Materials Project

K is Hg_xSn-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K is bonded to eight equivalent K atoms to form a mixture of corner and edge-sharing KK8 hexagonal bipyramids. There are four shorter (4.43 Å) and four longer (4.53 Å) K–K bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5U4VS4O33 by Materials Project

K5U4VS4O33 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.84–3.29 Å. In the second K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with four equivalent UO7 pentagonal bipyramids and edges with four equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.18–3.45 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with three equivalent SO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. There are a spread of U–O bond distances ranging from 1.82–2.48 Å. V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.63 Å) and four longer (1.89 Å) V–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one KO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one U atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom. In the third O site, O is bonded in a single-bond geometry to two K atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, two equivalent U, and one V atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3UO2F5 by Materials Project

K3UO2F5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–3.24 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted KO4F4 hexagonal bipyramids that share corners with four equivalent UO2F5 pentagonal bipyramids and edges with two equivalent UO2F5 pentagonal bipyramids. All K–O bond lengths are 2.90 Å. All K–F bond lengths are 2.77 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent UO2F5 pentagonal bipyramids. There are four shorter (2.60 Å) and two longer (2.68 Å) K–F bond lengths. U6+ is bonded to two equivalent O2- and five F1- atoms to form UO2F5 pentagonal bipyramids that share corners with two equivalent KO4F4 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KO4F4 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. Both U–O bond lengths are 1.85 Å. There are a spread of U–F bond distances ranging from 2.27–2.30 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one U6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one U6+ atom. In the third F1- site, F1- is bonded to three K1+ and one U6+ atom to form a mixture of distorted edge and corner-sharing FK3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NpO2F5 by Materials Project

K3NpO2F5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. There are one shorter (3.07 Å) and one longer (3.16 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–3.23 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted KO4F4 hexagonal bipyramids that share corners with four equivalent NpO2F5 pentagonal bipyramids and edges with two equivalent NpO2F5 pentagonal bipyramids. All K–O bond lengths are 2.90 Å. All K–F bond lengths are 2.75 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent NpO2F5 pentagonal bipyramids. There are four shorter (2.59 Å) and two longer (2.67 Å) K–F bond lengths. Np6+ is bonded to two equivalent O2- and five F1- atoms to form NpO2F5 pentagonal bipyramids that share corners with two equivalent KO4F4 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KO4F4 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. Both Np–O bond lengths are 1.83 Å. There are a spread of Np–F bond distances ranging from 2.25–2.31 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one Np6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Np6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Np6+ atom. In the third F1- site, F1- is bonded to three K1+ and one Np6+ atom to form a mixture of distorted edge and corner-sharing FK3Np tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd(SeO5)2 by Materials Project

K2Cd(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.20 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fifth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the sixth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Cd atom. In the tenth O site, O is bonded in a water-like geometry to one K and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Bi(PS4)4 by Materials Project

K9Bi(PS4)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first 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 3.22–3.78 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 3.25–3.68 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.87 Å. In the fourth K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with eight KS8 hexagonal bipyramids, an edgeedge with one BiS6 octahedra, and edges with four PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.24–3.76 Å. In the fifth K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with eight equivalent KS8 hexagonal bipyramids, edges with two equivalent BiS6 octahedra, and edges with four PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.25–3.46 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with four KS8 hexagonal bipyramids, and edges with two equivalent PS4 tetrahedra. There are four shorter (2.86 Å) and two longer (2.91 Å) Bi–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with three KS8 hexagonal bipyramids and an edgeedge with one BiS6 octahedra. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one BiS6 octahedra and edges with three KS8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded to five K1+ and one P5+ atom to form distorted edge-sharing SK5P octahedra. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ and one P5+ atom.

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