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DOE OSTI2020

Materials Data on K8SnSb4 by Materials Project

K8SnSb4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Sb3- atoms to form distorted KSb6 octahedra that share corners with eighteen equivalent KSb4 tetrahedra, edges with six equivalent KSb6 octahedra, faces with two equivalent SnSb4 tetrahedra, and faces with six equivalent KSb4 tetrahedra. All K–Sb bond lengths are 3.80 Å. In the second K1+ site, K1+ is bonded to four equivalent Sb3- atoms to form distorted KSb4 tetrahedra that share corners with six equivalent KSb6 octahedra, corners with two equivalent SnSb4 tetrahedra, corners with twelve equivalent KSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with four equivalent KSb4 tetrahedra, and faces with two equivalent KSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are two shorter (3.68 Å) and two longer (3.69 Å) K–Sb bond lengths. Sn4+ is bonded to four equivalent Sb3- atoms to form SnSb4 tetrahedra that share corners with twelve equivalent KSb4 tetrahedra, edges with six equivalent KSb4 tetrahedra, and faces with four equivalent KSb6 octahedra. All Sn–Sb bond lengths are 2.95 Å. Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Ti by Materials Project

KMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Ti atoms to form KMg10Ti2 cuboctahedra that share corners with four equivalent MgK2Mg10 cuboctahedra, corners with six equivalent KMg10Ti2 cuboctahedra, edges with two equivalent MgK2Mg10 cuboctahedra, edges with four equivalent TiK2Mg10 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.26–3.38 Å. Both K–Ti bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. There are one shorter (3.02 Å) and one longer (3.54 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent TiK2Mg10 cuboctahedra, corners with six equivalent MgMg10Ti2 cuboctahedra, edges with two equivalent TiK2Mg10 cuboctahedra, edges with four equivalent MgK2Mg10 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent KMg10Ti2 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.38 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent K, seven Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.29 Å. Both Mg–Ti bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent KMg10Ti2 cuboctahedra, corners with six equivalent MgK2Mg10 cuboctahedra, edges with two equivalent KMg10Ti2 cuboctahedra, edges with four equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with four MgMg10Ti2 cuboctahedra, and faces with six equivalent TiK2Mg10 cuboctahedra. Ti is bonded to two equivalent K and ten Mg atoms to form TiK2Mg10 cuboctahedra that share corners with four equivalent MgMg10Ti2 cuboctahedra, corners with six equivalent TiK2Mg10 cuboctahedra, edges with two equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent KMg10Ti2 cuboctahedra, faces with two equivalent KMg10Ti2 cuboctahedra, faces with two equivalent TiK2Mg10 cuboctahedra, and faces with eight MgMg10Ti2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GeS3 by Materials Project

K3GeS3 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 in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.43 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of K–S bond distances ranging from 3.22–3.57 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.40 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All Ge–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC2 by Materials Project

KC2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent C+0.50- atoms to form KC8 hexagonal bipyramids that share corners with eight equivalent CK4C trigonal bipyramids and edges with twelve equivalent KC8 hexagonal bipyramids. There are four shorter (3.06 Å) and four longer (3.13 Å) K–C bond lengths. C+0.50- is bonded to four equivalent K1+ and one C+0.50- atom to form distorted CK4C trigonal bipyramids that share corners with four equivalent KC8 hexagonal bipyramids, corners with sixteen equivalent CK4C trigonal bipyramids, and edges with six equivalent CK4C trigonal bipyramids. The C–C bond length is 1.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The DESI Survey Validation: Results from Visual Inspection of the Quasar Survey Spectra

Abstract A key component of the Dark Energy Spectroscopic Instrument (DESI) survey validation (SV) is a detailed visual inspection (VI) of the optical spectroscopic data to quantify key survey metrics. In this paper we present results from VI of the quasar survey using deep coadded SV spectra. We show that the majority (≈70%) of the main-survey targets are spectroscopically confirmed as quasars, with ≈16% galaxies, ≈6% stars, and ≈8% low-quality spectra lacking reliable features. A nonnegligible fraction of the quasars are misidentified by the standard spectroscopic pipeline, but we show that the majority can be recovered using post-pipeline “afterburner” quasar-identification approaches. We combine these “afterburners” with our standard pipeline to create a modified pipeline to increase the overall quasar yield. At the depth of the main DESI survey, both pipelines achieve a good-redshift purity (reliable redshifts measured within 3000 km s −1 ) of ≈99%; however, the modified pipeline recovers ≈94% of the visually inspected quasars, as compared to ≈86% from the standard pipeline. We demonstrate that both pipelines achieve a median redshift precision and accuracy of ≈100 km s −1 and ≈70 km s −1 , respectively. We constructed composite spectra to investigate why some quasars are missed by the standard pipeline and find that they are more host-galaxy dominated (i.e., distant analogs of “Seyfert galaxies”) and/or more dust reddened than the standard-pipeline quasars. We also show example spectra to demonstrate the overall diversity of the DESI quasar sample and provide strong-lensing candidates where two targets contribute to a single spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on K9In9GeSb22 by Materials Project

K9In9GeSb22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one SbK3In2Sb octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with seven InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one SbK3Sb3 pentagonal pyramid, an edgeedge with one KSb5 square pyramid, an edgeedge with one InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of K–Sb bond distances ranging from 3.52–3.81 Å. In the second K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one SbK3In2Sb octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with seven InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one SbK3Sb3 pentagonal pyramid, an edgeedge with one KSb5 square pyramid, an edgeedge with one InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Sb bond distances ranging from 3.53–3.81 Å. In the third K1+ site, K1+ is bonded to five Sb+1.82- atoms to form KSb5 square pyramids that share a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with five InSb4 tetrahedra, edges with two KSb7 pentagonal bipyramids, an edgeedge with one KSb5 square pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.57–3.85 Å. In the fourth K1+ site, K1+ is bonded to five Sb+1.82- atoms to form KSb5 square pyramids that share a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with five InSb4 tetrahedra, edges with two KSb7 pentagonal bipyramids, an edgeedge with one KSb5 square pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.55–3.85 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to six Sb+1.82- atoms. There are a spread of K–Sb bond distances ranging from 3.56–4.17 Å. In the sixth K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one KSb7 pentagonal bipyramid, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with seven InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one KSb5 square pyramid, edges with three InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.58–3.86 Å. In the seventh K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one KSb7 pentagonal bipyramid, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with seven InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one KSb5 square pyramid, edges with three InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.55–3.85 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.82- atoms. There are a spread of K–Sb bond distances ranging from 3.60–3.95 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.82- atoms. There are a spread of K–Sb bond distances ranging from 3.58–3.94 Å. There are nine inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with three KSb7 pentagonal bipyramids, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are two shorter (2.90 Å) and two longer (2.95 Å) In–Sb bond lengths. In the second In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with three KSb7 pentagonal bipyramids, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.90–2.95 Å. In the third In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with five KSb7 pentagonal bipyramids, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with two KSb5 square pyramids, corners with three InSb4 tetrahedra, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.88–2.95 Å. In the fourth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with five KSb7 pentagonal bipyramids, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with two KSb5 square pyramids, corners with three InSb4 tetrahedra, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.91–2.96 Å. In the fifth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with four KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.90–2.94 Å. In the sixth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with four KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.90–2.92 Å. In the seventh In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share a cornercorner with one SbK3In2Sb octahedra, corners with two KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one KSb5 square pyramid. The corner-sharing octahedral tilt angles are 82°. There are a spread of In–Sb bond distances ranging from 2.87–2.92 Å. In the eighth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share a cornercorner with one SbK3In2Sb octahedra, corners with two KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one KSb5 square pyramid. The corner-sharing octahedral tilt angles are 81°. There are a spread of In–Sb bond distances ranging from 2.87–2.95 Å. In the ninth In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three Sb+1.82- atoms. There are a spread of In–Sb bond distances ranging from 2.85–2.91 Å. Ge4+ is bonded in a trigonal non-coplanar geometry to three Sb+1.82- atoms. There are a spread of Ge–Sb bond distances ranging from 2.70–2.76 Å. There are twenty-two inequivalent Sb+1.82- sites. In the first Sb+1.82- site, Sb+1.82- is bonded to three K1+, two In3+, and one Sb+1.82- atom to form distorted SbK3In2Sb octahedra that share corners with two SbK3In2Ge octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK4In2Ge pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, a cornercorner with one InSb4 tetrahedra, and an edgeedge with one SbK3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The Sb–Sb bond length is 2.87 Å. In the second Sb+1.82- site, Sb+1.82- is bonded to three K1+, two In3+, and one Sb+1.82- atom to form distorted SbK3In2Sb octahedra that share corners with two SbK3In2Sb octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK4In3 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, a cornercorner with one InSb4 tetrahedra, and an edgeedge with one SbK3In2Ge octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The Sb–Sb bond length is 2.90 Å. In the third Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.93 Å. In the fourth Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, two In3+, and one Sb+1.82- atom. The Sb–Sb bond length is 2.88 Å. In the sixth Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, two In3+, and one Sb+1.82- atom. The Sb–Sb bond length is 2.88 Å. In the seventh Sb+1.82- site, Sb+1.82- is bonded in a 6-coordinate geometry to three K1+, two In3+, and one Sb+1.82- atom. In the eighth Sb+1.82- site, Sb+1.82- is bonded in a 6-coordinate geometry to three K1+, one In3+, one Ge4+, and one Sb+1.82- atom. In the ninth Sb+1.82- site, Sb+1.82- is bonded to three K1+ and three Sb+1.82- atoms to form distorted SbK3Sb3 pentagonal pyramids that share corners with two SbK3In2Sb octahedra, a cornercorner with one SbK4In3 pentagonal bipyramid, corners with three KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, corners with two SbKInSb2 trigonal pyramids, an edgeedge with one SbK3In2Ge octahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one SbK4In2Ge pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 73–84°. There are one shorter (2.82 Å) and one longer (2.87 Å) Sb–Sb bond lengths. In the tenth Sb+1.82- site, Sb+1.82- is bonded to three K1+ and three Sb+1.82- atoms to form distorted SbK3Sb3 pentagonal pyramids that share corners with two SbK3In2Ge octahedra, a cornercorner with one SbK4In2Ge pentagonal bipyramid, corners with three KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, corners with two SbKInSb2 trigonal pyramids, an edgeedge with one SbK3In3 octahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one SbK4In3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 73–84°. The Sb–Sb bond length is 2.87 Å. In the eleventh Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.84 Å. In the twelfth Sb+1.82- site, Sb+1.82- is bonded in a 4-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.84 Å. In the thirteenth Sb+1.82- site, Sb+1.82- is bonded to three K1+ and three In3+ atoms to form SbK3In3 octahedra that share a cornercorner with one SbK3In2Sb octahedra, a cornercorner with one SbK4In2Ge pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with two SbKInSb2 trigonal pyramids, edges with two SbK3In2Ge octahedra, an edgeedge with one SbK4In3 pentagonal bipyramid, and an edgeedge with one SbK3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. In the fourteenth Sb+1.82- site, Sb+1.82- is bond

36 MATERIALS SCIENCE↗
NASA NTRS1982

Experimental data on single-bolt joints in quasi isotropic graphite/polyimide laminates

Sixteen ply, quasi-isotropic laminates of Celanese Celion 6000/PMR-15 and Celion 6000/LARC-160 with a fiber orientation of (0/45/90/-45) sub 2S were evaluated. Tensile and open hole specimens were tested at room temperature to establish laminate tensile strength and net tensile strength at an unloaded bolt hole. Double lap joint specimens with a single 4.83-mm (0.19 in.) diameter bolt torqued to 1.7 N-m (15 lbf-in.) were tested in tension at temperatures of 116 K (-250F), 297 K (75F), and 589 K (600F). The joint ratios of w/d (specimen width to hole diameter) and e/d (edge distance to hole diameter) were varied from 4 to 6 and from 2 to 4, respectively. The effect of joint geometry and temperature on failure mode and joint stresses are shown. Joint stresses calculated at maximum load for each joint geometry and test temperature are reported. Joint strength in net tension, bearing, and shear out at 116 K (-250F), 297 K (75F), and 589 K (600F) are given for the Celion 6000/PMR-15 and Celion 6000/LARC-160 laminates.

Wichorek, G. R.↗
DOE OSTI2020

Materials Data on K(FeS)2 by Materials Project

KFe2S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent S atoms. All K–S bond lengths are 3.31 Å. Fe is bonded to four equivalent S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.19 Å. S is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTiPS5 by Materials Project

KTiPS5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, corners with two equivalent TiS6 octahedra, a cornercorner with one PS4 tetrahedra, edges with four equivalent KS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with three equivalent PS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of K–S bond distances ranging from 3.32–3.75 Å. Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with two equivalent KS8 hexagonal bipyramids, edges with two equivalent KS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.65 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS8 hexagonal bipyramid, edges with three equivalent KS8 hexagonal bipyramids, and edges with two equivalent TiS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded to one K1+, two equivalent Ti4+, and one P5+ atom to form distorted edge-sharing SKTi2P trigonal pyramids. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one K1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Mo by Materials Project

KMg6Mo 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 four equivalent KMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Mo2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are four shorter (3.29 Å) and eight longer (3.43 Å) K–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Mo atoms to form distorted MgK2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Mo2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. There are one shorter (3.27 Å) and one longer (3.32 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.98 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K16Zr12Se61 by Materials Project

K16Zr12Se61 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.33–3.83 Å. In the third K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.53–3.93 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.68 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.46–3.94 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.34–3.63 Å. In the seventh K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.87 Å. In the eighth K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.80 Å. In the ninth K site, K is bonded to eight Se atoms to form distorted KSe8 hexagonal bipyramids that share a cornercorner with one ZrSe8 hexagonal bipyramid, corners with two ZrSe7 pentagonal bipyramids, edges with two ZrSe8 hexagonal bipyramids, and an edgeedge with one ZrSe7 pentagonal bipyramid. There are a spread of K–Se bond distances ranging from 3.34–3.71 Å. In the tenth K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.87 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.36–3.62 Å. In the twelfth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.85 Å. In the thirteenth K site, K is bonded in a 7-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.96 Å. In the fourteenth K site, K is bonded in a 11-coordinate geometry to eleven Se atoms. There are a spread of K–Se bond distances ranging from 3.55–4.00 Å. In the fifteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.29–3.77 Å. In the sixteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.79 Å. There are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.87 Å. In the third Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.86 Å. In the fourth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.89 Å. In the fifth Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe8 hexagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.58–2.93 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.73–2.98 Å. In the seventh Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.98 Å. In the eighth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.74–2.88 Å. In the ninth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.88 Å. In the tenth Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.88 Å. In the eleventh Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.88 Å. In the twelfth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.94 Å. There are sixty-one inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.46 Å) and one longer (2.94 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.48 Å. In the fourth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.86 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the sixth Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the eighth Se site, Se is bonded in a 4-coordinate geometry to two K, one Zr, and one Se atom. In the ninth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the tenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the eleventh Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the twelfth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the thirteenth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifteenth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.45 Å) and one longer (2.95 Å) Se–Se bond lengths. In the sixteenth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the seventeenth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the eighteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the nineteenth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twentieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-first Se site, Se is bonded in a 4-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-second Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twenty-third Se site, Se is bonded in a 1-coordinate geometry to four K, one Zr, and one Se atom. In the twenty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the twenty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.47 Å) and one longer (2.96 Å) Se–Se bond lengths. In the twenty-seventh Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-eighth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-ninth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and one Se atom. In the thirtieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the thirty-first Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the thirty-second Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.41 Å) and one longer (2.89 Å) Se–Se bond lengths. In the thirty-third Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the thirty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the thirty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.47 Å. In the thirty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. In the thirty-seventh Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.47 Å. In the thirty-eighth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the thirty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fortieth Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. In the forty-first Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the forty-second Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the forty-third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the forty-fourth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-fifth Se site, Se is bonded in a distorted trigonal bipyramidal geometry to three K and two Zr atoms. In the forty-sixth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. In the forty-eighth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the forty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the fiftieth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifty-first Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2

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DOE OSTI2020

Materials Data on KTb3F10 by Materials Project

KTb3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to sixteen F1- atoms to form distorted edge-sharing KF16 tetrahedra. There are four shorter (2.81 Å) and twelve longer (3.25 Å) K–F bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.23 Å) and four longer (2.39 Å) Tb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KY3F10 by Materials Project

KY3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to sixteen F1- atoms to form distorted edge-sharing KF16 tetrahedra. There are four shorter (2.81 Å) and twelve longer (3.25 Å) K–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.23 Å) and four longer (2.39 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FKY3 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlO by Materials Project

KTlO is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two KTlO sheets oriented in the (1, 0, 0) direction. K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are two shorter (2.70 Å) and one longer (2.76 Å) K–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.38 Å) and two longer (2.48 Å) Tl–O bond lengths. O2- is bonded to three equivalent K1+ and three equivalent Tl1+ atoms to form edge-sharing OK3Tl3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSnSb by Materials Project

KSnSb is Molybdenite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two KSnSb sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 3-coordinate geometry to three equivalent Sb3- atoms. All K–Sb bond lengths are 3.59 Å. Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3- atoms. All Sn–Sb bond lengths are 2.94 Å. Sb3- is bonded to three equivalent K1+ and three equivalent Sn2+ atoms to form distorted edge-sharing SbK3Sn3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5CuSb2 by Materials Project

K5CuSb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to eight K1+ and six equivalent Sb3- atoms. There are six shorter (3.74 Å) and two longer (3.84 Å) K–K bond lengths. All K–Sb bond lengths are 4.11 Å. In the second K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three equivalent Sb3- atoms. All K–Sb bond lengths are 3.82 Å. In the third K1+ site, K1+ is bonded to three equivalent K1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing KK3Sb4 tetrahedra. There are three shorter (3.55 Å) and one longer (3.64 Å) K–Sb bond lengths. Cu1+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Cu–Sb bond lengths are 2.51 Å. Sb3- is bonded in a 8-coordinate geometry to ten K1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3 by Materials Project

KMg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form distorted KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent MgK4Mg8 cuboctahedra, edges with eight equivalent KMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with six equivalent MgK4Mg8 cuboctahedra. There are eight shorter (3.40 Å) and four longer (3.75 Å) K–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent K and eight equivalent Mg atoms to form MgK4Mg8 cuboctahedra that share corners with four equivalent MgK4Mg8 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK4Mg8 cuboctahedra, faces with four equivalent MgK4Mg8 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra. All Mg–Mg bond lengths are 3.40 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuTeO6 by Materials Project

KCuTeO6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.78 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share edges with three equivalent TeO6 octahedra. All Cu–O bond lengths are 1.92 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share edges with three equivalent CuO6 octahedra. All Te–O bond lengths are 1.95 Å. O is bonded in a distorted trigonal planar geometry to one K, one Cu, and one Te atom.

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