Materials Data on In2(PSe3)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284354· OSTI ID:1284354

In2(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2(PSe3)3 sheet oriented in the (1, 0, 1) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.95 Å. In the second In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.99 Å. In the third In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fourth In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.93 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 2.19–2.24 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 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.25 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 a spread of P–Se bond distances ranging from 2.19–2.25 Å. 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 2.19–2.25 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.25 Å) P–Se bond lengths. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1284354
• Report Number(s): mp-686581
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-P-Se
In2(PSe3)3
crystal structure