Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “K edge”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KS by Materials Project

SK1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–S bond lengths are 3.26 Å. S1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing SK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSe by Materials Project

KSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Se1- atoms to form a mixture of corner and edge-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Se bond lengths are 3.37 Å. Se1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing SeK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgTeS3 by Materials Project

KAgTeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.24–3.66 Å. Ag1+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.70 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.38–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one Te4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ag1+, and one Te4+ atom. In the third S2- site, S2- is bonded to three equivalent K1+, one Ag1+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing SK3AgTe trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH by Materials Project

HK1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent H1- atoms to form a mixture of corner and edge-sharing KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.85 Å. H1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KF by Materials Project

KF is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing KF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.71 Å. F1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing FK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In2As3 by Materials Project

K3In2As3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.68 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 square pyramids that share corners with two equivalent KAs5 square pyramids, corners with eight InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two equivalent InAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.39–3.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, and edges with three InAs4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.76 Å) In–As bond lengths. In the second In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two InAs4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.82 Å) In–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five K1+ and three In3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba(BiO3)3 by Materials Project

K2Ba(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine equivalent KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.05–3.14 Å. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (2.95 Å) and six longer (3.05 Å) Ba–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.15 Å) and three longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K, one Ba, and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OK3BaBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with twenty-two OK2Ba2Bi2 octahedra, edges with four equivalent OK3BaBi2 octahedra, and faces with eight OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sr by Materials Project

K3Sr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Sr atoms to form KK8Sr4 cuboctahedra that share corners with twelve equivalent KK8Sr4 cuboctahedra, edges with eight equivalent SrK12 cuboctahedra, edges with sixteen KK8Sr4 cuboctahedra, faces with four equivalent SrK12 cuboctahedra, and faces with fourteen KK8Sr4 cuboctahedra. There are four shorter (4.49 Å) and four longer (4.67 Å) K–K bond lengths. All K–Sr bond lengths are 4.67 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Sr atoms to form distorted KK8Sr4 cuboctahedra that share corners with four equivalent KK8Sr4 cuboctahedra, corners with eight equivalent SrK12 cuboctahedra, edges with twenty-four KK8Sr4 cuboctahedra, faces with six equivalent SrK12 cuboctahedra, and faces with twelve KK8Sr4 cuboctahedra. All K–Sr bond lengths are 4.49 Å. Sr is bonded to twelve K atoms to form SrK12 cuboctahedra that share corners with four equivalent SrK12 cuboctahedra, corners with eight equivalent KK8Sr4 cuboctahedra, edges with eight equivalent SrK12 cuboctahedra, edges with sixteen equivalent KK8Sr4 cuboctahedra, faces with four equivalent SrK12 cuboctahedra, and faces with fourteen KK8Sr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2K2Cd3O5 by Materials Project

Cs2K2Cd3O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.48 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, edges with three CdO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.97 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share corners with two CdO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.22–2.48 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.19–2.41 Å. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, edges with two equivalent KO5 trigonal bipyramids, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, three K1+, and two Cd2+ atoms. In the second O2- site, O2- is bonded to two Cs1+, two equivalent K1+, and two Cd2+ atoms to form distorted OCs2K2Cd2 pentagonal pyramids that share edges with two equivalent OCsK2Cd3 octahedra and an edgeedge with one OCs2K2Cd2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, two equivalent K1+, and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Cs1+, one K1+, and two Cd2+ atoms. In the fifth O2- site, O2- is bonded to one Cs1+, two K1+, and three Cd2+ atoms to form distorted OCsK2Cd3 octahedra that share an edgeedge with one OCsK2Cd3 octahedra and edges with two equivalent OCs2K2Cd2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnBi by Materials Project

KMnBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to four equivalent Mn and five equivalent Bi atoms. All K–Mn bond lengths are 3.78 Å. There are four shorter (3.62 Å) and one longer (3.89 Å) K–Bi bond lengths. Mn is bonded to four equivalent K and four equivalent Bi atoms to form a mixture of distorted edge and face-sharing MnK4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.91 Å. Bi is bonded in a 9-coordinate geometry to five equivalent K and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaMg2Si4(O5F)2 by Materials Project

KNaMg2Si4(O5F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve equivalent SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.12–3.26 Å. Na1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six equivalent MgO4F2 octahedra. All Na–O bond lengths are 2.28 Å. Both Na–F bond lengths are 2.24 Å. Mg2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent NaO4F2 octahedra, and edges with three equivalent MgO4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, corners with two equivalent MgO4F2 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Aerothermal Performance Constraints for Small Radius Leading Edges Operating at Hypervelocity

Small radius leading edges and nosetips were used to minimize wave drag in early hypervelocity vehicle concepts until further analysis demonstrated that extreme aerothermodynamic heating blunted the available thermal protection system materials. Recent studies indicate that ultra-high temperature composite (UHTC) materials are shape stable at temperatures approaching 3033 K and will be available for use as sharp leading edge components in the near future. Steady-state aerothermal performance constraints for UHTC components are presented in this paper to identify their non-ablating operational capability at altitudes from sea level to 90 km. An integrated design tool was developed to estimate these constraints. The tool couples aerothermodynamic heating with material response using commercial finite element analysis software and is capable of both steady-state and transient analysis. Performance during entry is analyzed by transient thermal analysis along the trajectory. The thermal load condition from the transient thermal analysis is used to estimate thermal stress. Applying the tool to UHTC materials shows that steady-state, non-ablating operation of a HfB2/SiC(A-7) (A-7) component is possible at velocities approaching Earth's circular orbital velocity of 7.9 km/s at altitudes approaching 70 km.

Kolodziej, Paul↗
DOE OSTI2020

Materials Data on KClO4 by Materials Project

KClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.92–3.21 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded to three equivalent K and one Cl atom to form a mixture of distorted edge and corner-sharing OK3Cl tetrahedra. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBrO4 by Materials Project

KBrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.86–3.33 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent K and one Br atom to form a mixture of distorted edge and corner-sharing OK3Br tetrahedra. The O–Br bond length is 1.66 Å. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K and one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a distorted linear geometry to one K and one Br atom. The O–Br bond length is 1.64 Å. Br is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sb2O5 by Materials Project

K4Sb2O5 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.84 Å) and two longer (3.33 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.70 Å) and four longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.77 Å) and four longer (2.83 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are two shorter (2.68 Å) and four longer (2.94 Å) K–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the third O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Re7N19 by Materials Project

K15Re7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.41 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.24 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four ReN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.76–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.70–3.22 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.03 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.13 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two ReN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three ReN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.78–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.30 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.05 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.33 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.81 Å. In the fourteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.60–3.29 Å. In the fifteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.12 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.98–3.27 Å. There are seven inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.79–1.93 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–1.95 Å. In the third Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.78–1.90 Å. In the fourth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.80–1.92 Å. In the fifth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.95 Å. In the sixth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.80–1.99 Å. In the seventh Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.81–1.93 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four K1+ and two Re6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Re6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Re6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGeBr3 by Materials Project

KGeBr3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to seven Br1- atoms to form distorted edge-sharing KBr7 hexagonal pyramids. There are a spread of K–Br bond distances ranging from 3.40–3.56 Å. Ge2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.53 Å) and two longer (2.54 Å) Ge–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three equivalent K1+ and one Ge2+ atom to form a mixture of distorted edge and corner-sharing BrK3Ge tetrahedra. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Ge2+ atom.

36 MATERIALS SCIENCE↗