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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2In(PSe4)2 by Materials Project

K2In(PSe4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.81 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.92 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.90 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.88- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.74 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se+1.88- atoms to form InSe6 octahedra that share corners with two PSe4 tetrahedra and an edgeedge with one InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.86 Å. In the second In3+ site, In3+ is bonded to six Se+1.88- atoms to form InSe6 octahedra that share corners with two PSe4 tetrahedra and an edgeedge with one InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.79–2.90 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.88- atoms to form PSe4 tetrahedra that share corners with two InSe6 octahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of P–Se bond distances ranging from 2.19–2.30 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.88- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.24 Å. In the third P5+ site, P5+ is bonded to four Se+1.88- atoms to form PSe4 tetrahedra that share corners with two InSe6 octahedra. The corner-sharing octahedra tilt angles range from 75–78°. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.88- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. There are sixteen inequivalent Se+1.88- sites. In the first Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the second Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to two K1+, one P5+, and one Se+1.88- atom. The Se–Se bond length is 2.37 Å. In the third Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the fourth Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to two K1+, one P5+, and one Se+1.88- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+1.88- site, Se+1.88- is bonded to two K1+, one In3+, and one P5+ atom to form distorted edge-sharing SeK2InP trigonal pyramids. In the sixth Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the seventh Se+1.88- site, Se+1.88- is bonded in a 4-coordinate geometry to one K1+, two In3+, and one Se+1.88- atom. In the eighth Se+1.88- site, Se+1.88- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one P5+ atom. In the ninth Se+1.88- site, Se+1.88- is bonded in a 4-coordinate geometry to one K1+, two In3+, and one Se+1.88- atom. In the tenth Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the eleventh Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the twelfth Se+1.88- site, Se+1.88- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the thirteenth Se+1.88- site, Se+1.88- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourteenth Se+1.88- site, Se+1.88- is bonded to two K1+, one In3+, and one P5+ atom to form distorted edge-sharing SeK2InP trigonal pyramids. In the fifteenth Se+1.88- site, Se+1.88- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the sixteenth Se+1.88- site, Se+1.88- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn(PSe3)2 by Materials Project

KIn(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.88 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5In3P6Se19 by Materials Project

K5In3P6Se19 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 9-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.74 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.92 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.77 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.56 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.98 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six Se2- atoms to form corner-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.74–2.93 Å. In the second In1+ site, In1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.59–2.70 Å. In the third In1+ site, In1+ is bonded to five Se2- atoms to form corner-sharing InSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–Se bond distances ranging from 2.66–3.04 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.26 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.17 Å) and one longer (2.24 Å) P–Se bond lengths. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.27 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are nineteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three In1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In1+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In1+, and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In1+, and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In1+, and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In1+, and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one In1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2In2P3Se10 by Materials Project

K2In2P3Se10 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 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.49–3.82 Å. There are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form corner-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.66–3.03 Å. In the second In+1.50+ site, In+1.50+ is bonded to four Se2- atoms to form distorted corner-sharing InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of In–Se bond distances ranging from 2.54–2.71 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.21 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.23 Å) P–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+, one In+1.50+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two In+1.50+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+, one In+1.50+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In+1.50+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In+1.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗