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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3La(PS4)2 by Materials Project

K3La(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 3.20–3.73 Å. In the second 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 3.29–3.66 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 3.22–3.78 Å. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, two equivalent La3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the eighth S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LaP2S7 by Materials Project

K2LaP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.98 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.81 Å. La2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, 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. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, one La2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent La2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+, one La2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLa(PS3)2 by Materials Project

KLa(PS3)2 crystallizes in the monoclinic P2_1/c 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 3.28–3.69 Å. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 3.02–3.24 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one La3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8La(PS4)4 by Materials Project

K8La(PS4)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight S+1.94- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, an edgeedge with one LaS8 hexagonal bipyramid, and edges with four equivalent PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.28–3.69 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+1.94- atoms. There are four shorter (3.35 Å) and two longer (3.52 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.94- atoms. There are a spread of K–S bond distances ranging from 3.17–3.53 Å. La3+ is bonded to eight S+1.94- atoms to form distorted LaS8 hexagonal bipyramids that share edges with two equivalent KS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.03 Å) and four longer (3.07 Å) La–S bond lengths. P5+ is bonded to four S+1.94- atoms to form PS4 tetrahedra that share an edgeedge with one LaS8 hexagonal bipyramid and edges with two equivalent KS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.06 Å. There are four inequivalent S+1.94- sites. In the first S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the second S+1.94- site, S+1.94- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the third S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to three equivalent K1+, one La3+, and one P5+ atom. In the fourth S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗