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DOE OSTI2020

Materials Data on KMg(CO5)2 by Materials Project

KMg(CO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with two equivalent MgO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–3.19 Å. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.39 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.29 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4NiP6O25 by Materials Project

K4P6O19NiO6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of four NiO6 clusters and one K4P6O19 framework. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There is two shorter (1.82 Å) and four longer (1.84 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the K4P6O19 framework, there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and edges with four KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the second K site, K is bonded to six O atoms to form distorted KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of K–O bond distances ranging from 2.66–3.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five KO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There is two shorter (1.49 Å) and two longer (1.65 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three KO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYF4 by Materials Project

KYF4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first 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 2.63–3.05 Å. In the second 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 three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.57–3.08 Å. In the third 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 2.60–3.15 Å. In the fourth 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 three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.05 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 three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–2.93 Å. In the sixth 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 three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.64–3.11 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 four 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 four KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.22–2.30 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 five 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 four 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 sixth 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 five YF7 pentagonal bipyramids, edges with four 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 distorted linear 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 2-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 in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y 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 in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y 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 a mixture of distorted edge and corner-sharing FK3Y tetrahedra. In the twenty-first 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 twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. 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 OSTI2020

Materials Data on KC by Materials Project

KC1 is Halite, Rock Salt structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded to six C atoms to form a mixture of corner and edge-sharing KC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of K–C bond distances ranging from 3.05–3.13 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent K atoms to form a mixture of corner and edge-sharing CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second C site, C is bonded to six equivalent K atoms to form a mixture of corner and edge-sharing CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoHO3F4 by Materials Project

K2MoHO3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.83 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent H, two O, and four F atoms. There are one shorter (3.00 Å) and one longer (3.11 Å) K–H bond lengths. There are one shorter (2.74 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.71–2.84 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.72 Å) and two longer (1.97 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 2.00–2.09 Å. H is bonded in a distorted water-like geometry to two equivalent K atoms. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Mo atom to form a mixture of distorted edge and corner-sharing FK3Mo tetrahedra. In the second F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form a mixture of distorted edge and corner-sharing FK3Mo tetrahedra. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnO2 by Materials Project

K2SnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.67–2.95 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.72–2.84 Å. In the third K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.86 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.72 Å) and one longer (2.77 Å) K–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.02–2.18 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.04–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Sn2+ atom to form distorted OK5Sn octahedra that share corners with three equivalent OK5Sn octahedra, a cornercorner with one OK3Sn2 trigonal bipyramid, edges with seven OK5Sn octahedra, and an edgeedge with one OK3Sn2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–18°. In the second O2- site, O2- is bonded to four K1+ and two equivalent Sn2+ atoms to form distorted OK4Sn2 octahedra that share corners with three equivalent OK3Sn2 trigonal bipyramids and edges with eight OK5Sn octahedra. In the third O2- site, O2- is bonded to three K1+ and two equivalent Sn2+ atoms to form distorted OK3Sn2 trigonal bipyramids that share corners with four OK5Sn octahedra, edges with four OK5Sn octahedra, and an edgeedge with one OK3Sn2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–78°. In the fourth O2- site, O2- is bonded to five K1+ and one Sn2+ atom to form distorted OK5Sn octahedra that share corners with three equivalent OK5Sn octahedra, edges with four OK5Sn octahedra, and edges with three equivalent OK3Sn2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–18°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In2Sb3 by Materials Project

K2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.71–3.83 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.46–4.02 Å. In the third K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.58–3.76 Å. In the fourth K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.91–2.97 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–3.02 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.89–2.92 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.96 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.90 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one Sb+2.67- atom. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three In3+ atoms to form edge-sharing SbK4In3 pentagonal bipyramids. In the sixth Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three In3+ atoms to form distorted edge-sharing SbK4In3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5YO4 by Materials Project

K5YO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent YO4 tetrahedra, corners with six KO4 tetrahedra, corners with four equivalent KO4 trigonal pyramids, an edgeedge with one YO4 tetrahedra, and edges with three KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.95 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent YO4 tetrahedra, corners with ten KO4 tetrahedra, an edgeedge with one YO4 tetrahedra, and edges with three KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form KO4 tetrahedra that share corners with four equivalent YO4 tetrahedra, corners with six KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, edges with three KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent YO4 tetrahedra, corners with eight KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one YO4 tetrahedra, edges with two KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.69–2.75 Å. In the fifth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent YO4 tetrahedra, corners with eight KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one YO4 tetrahedra, edges with two KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.75–2.80 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with ten KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, edges with three KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.18–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to five K1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC by Materials Project

KC1 is Halite, Rock Salt structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing KC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of K–C bond distances ranging from 3.06–3.12 Å. C is bonded to six equivalent K atoms to form a mixture of edge and corner-sharing CK6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd4As3 by Materials Project

KCd4As3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent As3- atoms to form KAs6 octahedra that share corners with twelve CdAs4 tetrahedra, edges with six equivalent KAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All K–As bond lengths are 3.45 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with three equivalent KAs6 octahedra, corners with ten CdAs4 tetrahedra, edges with three equivalent KAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are three shorter (2.71 Å) and one longer (3.25 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent KAs6 octahedra, corners with twelve CdAs4 tetrahedra, and edges with six CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.71 Å) and three longer (2.88 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Cd2+ atoms. In the second As3- site, As3- is bonded in a distorted body-centered cubic geometry to eight Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2InBr5O by Materials Project

K2InOBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.41–3.79 Å. In is bonded in a 5-coordinate geometry to one O and five Br atoms. The In–O bond length is 2.15 Å. There are a spread of In–Br bond distances ranging from 2.64–3.02 Å. O is bonded in a distorted L-shaped geometry to one In and one Br atom. The O–Br bond length is 2.46 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one In, and one O atom. In the second Br site, Br is bonded to four equivalent K and one In atom to form a mixture of distorted corner, edge, and face-sharing BrK4In square pyramids. In the third Br site, Br is bonded to four equivalent K and one In atom to form a mixture of corner, edge, and face-sharing BrK4In square pyramids. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to three equivalent K and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WCl3)3 by Materials Project

K(WCl3)3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with six equivalent WCl5 square pyramids and edges with three equivalent KCl6 octahedra. All K–Cl bond lengths are 3.39 Å. W+2.67+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share corners with two equivalent KCl6 octahedra and corners with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of W–Cl bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn4P3 by Materials Project

KZn4P3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent P3- atoms to form distorted KP6 octahedra that share corners with six equivalent ZnP4 tetrahedra and edges with six equivalent KP6 octahedra. All K–P bond lengths are 3.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent KP6 octahedra, corners with nine equivalent ZnP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.36 Å) and three longer (2.56 Å) Zn–P bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.38 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Zn2+ atoms. In the second P3- site, P3- is bonded in a distorted body-centered cubic geometry to six equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanoscale studies of electric field effects on monolayer 1T′-WTe2

Abstract Monolayer 1 T′-WTe 2 is a quantum spin Hall insulator with a gapped 2D-bulk and gapless helical edge states persisting to temperatures ~100 K. Despite the far-ranging interest, the magnitude of the bulk gap, the effect of gating on the 2D-band structure, as well the role interactions are not established. In this work we use STM spectroscopy to measure the intrinsic bulk gap of monolayer 1 T′-WTe 2 and show that gate induced electric fields cause large changes of the gap magnitude. Our first-principles DFT-derived tight-binding model reveal that a combination of spatial localization of the conduction and valance bands and Rashba-like spin-orbit coupling leads to a gating induced spin-splitting of the 2D-bulk bands in the tens of meV, thereby reducing the band gap. Our work explains the large sensitivity of the band structure to electric fields and suggests a new avenue for realizing proximity induced non-trivial superconductivity in monolayer 1 T′-WTe 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Autotrophic biofilms sustained by deeply sourced groundwater host diverse bacteria implicated in sulfur and hydrogen metabolism

Abstract Background Biofilms in sulfide-rich springs present intricate microbial communities that play pivotal roles in biogeochemical cycling. We studied chemoautotrophically based biofilms that host diverse CPR bacteria and grow in sulfide-rich springs to investigate microbial controls on biogeochemical cycling. Results Sulfide springs biofilms were investigated using bulk geochemical analysis, genome-resolved metagenomics, and scanning transmission X-ray microscopy (STXM) at room temperature and 87 K. Chemolithotrophic sulfur-oxidizing bacteria, including Thiothrix and Beggiatoa , dominate the biofilms, which also contain CPR Gracilibacteria, Absconditabacteria, Saccharibacteria, Peregrinibacteria, Berkelbacteria, Microgenomates, and Parcubacteria. STXM imaging revealed ultra-small cells near the surfaces of filamentous bacteria that may be CPR bacterial episymbionts. STXM and NEXAFS spectroscopy at carbon K and sulfur L 2,3 edges show that filamentous bacteria contain protein-encapsulated spherical elemental sulfur granules, indicating that they are sulfur oxidizers, likely Thiothrix . Berkelbacteria and Moranbacteria in the same biofilm sample are predicted to have a novel electron bifurcating group 3b [NiFe]-hydrogenase, putatively a sulfhydrogenase, potentially linked to sulfur metabolism via redox cofactors. This complex could potentially contribute to symbioses, for example, with sulfur-oxidizing bacteria such as Thiothrix that is based on cryptic sulfur cycling. One Doudnabacteria genome encodes adjacent sulfur dioxygenase and rhodanese genes that may convert thiosulfate to sulfite. We find similar conserved genomic architecture associated with CPR bacteria from other sulfur-rich subsurface ecosystems. Conclusions Our combined metagenomic, geochemical, spectromicroscopic, and structural bioinformatics analyses of biofilms growing in sulfide-rich springs revealed consortia that contain CPR bacteria and sulfur-oxidizing Proteobacteria, including Thiothrix , and bacteria from a new family within Beggiatoales. We infer roles for CPR bacteria in sulfur and hydrogen cycling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on KAg(CN)2 by Materials Project

KAg(CN)2 is Potassium Silver Cyanide structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. There are three shorter (2.86 Å) and three longer (2.98 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.92 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.05 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KY(CuO2)2 by Materials Project

KY(CuO2)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. All K–O bond lengths are 2.90 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Y3+, and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗