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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K9Eu3Si12(O16F)2 by Materials Project

K9Eu3Si12(O16F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.99 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.77–3.41 Å. The K–F bond length is 2.62 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.81–3.05 Å. The K–F bond length is 2.59 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.82–2.95 Å. The K–F bond length is 2.65 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.96–3.39 Å. Both K–F bond lengths are 2.75 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form distorted EuO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one EuO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.29–2.46 Å. In the second Eu3+ site, Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.33 Å) and four longer (2.35 Å) Eu–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three EuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Eu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Eu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Eu3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Eu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Eu3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Eu3+, and one Si4+ atom. F1- is bonded in a see-saw-like geometry to four K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEu2Si4O10F by Materials Project

KEu2Si4O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.74–3.44 Å. The K–F bond length is 3.21 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Eu–O bond distances ranging from 2.54–3.00 Å. There are one shorter (2.43 Å) and one longer (2.70 Å) Eu–F bond lengths. In the second Eu2+ site, Eu2+ is bonded to five O2- and one F1- atom to form distorted EuO5F octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one EuO5F octahedra. There are a spread of Eu–O bond distances ranging from 2.52–2.63 Å. The Eu–F bond length is 2.44 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one K1+, two Eu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Eu2+, and one Si4+ atom. F1- is bonded in a 3-coordinate geometry to one K1+ and three Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Eu2Si4O13F by Materials Project

K5Eu2Si4O13F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 3.00–3.45 Å. Both K–F bond lengths are 2.97 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.89–3.05 Å. The K–F bond length is 2.69 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.37 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. The K–F bond length is 2.69 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to five O2- and one F1- atom to form EuO5F octahedra that share a cornercorner with one EuO5F octahedra and corners with five SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Eu–O bond distances ranging from 2.27–2.35 Å. The Eu–F bond length is 2.54 Å. In the second Eu3+ site, Eu3+ is bonded to five O2- and one F1- atom to form EuO5F octahedra that share a cornercorner with one EuO5F octahedra and corners with five SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Eu–O bond distances ranging from 2.29–2.35 Å. The Eu–F bond length is 2.56 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent EuO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–52°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent EuO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–25°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO5F octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO5F octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Eu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Eu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Eu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Eu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Eu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two Si4+ atoms. F1- is bonded to four K1+ and two Eu3+ atoms to form corner-sharing FK4Eu2 octahedra. The corner-sharing octahedral tilt angles are 7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2EuSi4O10F by Materials Project

K2EuSi4O10F crystallizes in the monoclinic P2_1/m 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 five O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.86–3.00 Å. The K–F bond length is 2.97 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.36 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.88–3.26 Å. The K–F bond length is 2.86 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.91–3.19 Å. The K–F bond length is 2.81 Å. Eu3+ is bonded to four O2- and two F1- atoms to form EuO4F2 octahedra that share corners with two equivalent EuO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Eu–O bond distances ranging from 2.29–2.33 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Eu–F bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Eu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Eu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Eu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Eu3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Eu3+ atoms.

36 MATERIALS SCIENCE↗