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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KEuPS4 by Materials Project

KEuPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.56 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.44 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+, one Eu2+, and one P5+ atom to form distorted corner-sharing SK3EuP trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Eu2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Eu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Eu(PS4)2 by Materials Project

K4Eu(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.52 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.82 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.56 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.85 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.53 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.87 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.83 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.53 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to eight S2- atoms to form distorted EuS8 hexagonal bipyramids that share edges with two equivalent EuS8 hexagonal bipyramids and edges with four PS4 tetrahedra. There are a spread of Eu–S bond distances ranging from 3.11–3.16 Å. In the second Eu2+ site, Eu2+ is bonded to eight S2- atoms to form distorted EuS8 hexagonal bipyramids that share edges with two equivalent EuS8 hexagonal bipyramids and edges with four PS4 tetrahedra. There are a spread of Eu–S bond distances ranging from 3.08–3.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two EuS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two EuS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two EuS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two EuS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Eu2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Eu2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Eu2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Eu2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Eu2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Eu2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Eu2+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Eu2+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Eu2+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Eu2+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Eu2+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Eu2+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Eu(PS4)2 by Materials Project

K4Eu(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.61 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 2.60–3.63 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.59 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to one P5+ and five S2- atoms. The K–P bond length is 2.74 Å. There are a spread of K–S bond distances ranging from 2.51–3.72 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to one P5+ and five S2- atoms. The K–P bond length is 2.76 Å. There are a spread of K–S bond distances ranging from 2.53–3.71 Å. In the seventh K1+ site, K1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 2.53–3.65 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.61 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a distorted linear geometry to two S2- atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Eu–S bond length. In the second Eu2+ site, Eu2+ is bonded in a distorted linear geometry to two S2- atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) Eu–S bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.41–2.88 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to one K1+ and three S2- atoms. There are a spread of P–S bond distances ranging from 1.40–2.86 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.40–2.88 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to one K1+ and three S2- atoms. There are a spread of P–S bond distances ranging from 1.39–2.87 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Eu2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to two K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Eu2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five K1+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Eu2+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a single-bond geometry to two K1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five K1+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Eu2+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five K1+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five K1+ atoms.

36 MATERIALS SCIENCE↗