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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi2(PSe3)3 by Materials Project

Bi2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Bi2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.82–3.55 Å. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.48 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 (2.20 Å) and two longer (2.22 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 two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. In the third 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 nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Bi+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(PSe3)3 by Materials Project

Bi2(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded to seven Se2- atoms to form distorted edge-sharing BiSe7 pentagonal bipyramids. There are a spread of Bi–Se bond distances ranging from 2.94–3.32 Å. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–3.42 Å. In the third Bi+1.50+ site, Bi+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.37 Å. In the fourth Bi+1.50+ site, Bi+1.50+ is bonded to six Se2- atoms to form distorted edge-sharing BiSe6 pentagonal pyramids. There are a spread of Bi–Se bond distances ranging from 2.92–3.20 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 one shorter (2.21 Å) and two longer (2.22 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 one shorter (2.20 Å) and two longer (2.22 Å) P–Se bond lengths. In the third 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 2.19–2.26 Å. 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 2.18–2.25 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.22 Å) and one longer (2.25 Å) P–Se bond lengths. 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 2.21–2.26 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Bi+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Bi+1.50+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗