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12 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi2Se3 by Materials Project

Bi2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Bi2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.75–3.14 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share corners with two equivalent BiSe5 square pyramids, edges with four equivalent BiSe6 octahedra, and edges with three equivalent BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Se3 by Materials Project

Bi4Se3 is Calaverite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi4Se3 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 to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.12 Å) Bi–Se bond lengths. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Bi+1.50+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Bi+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSe by Materials Project

BiSe is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two bismuth molecules and two Bi2Se3 sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.91 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the second Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms. In the second Se2- site, Se2- is bonded to six Bi2+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Se4 by Materials Project

Bi3Se4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi3Se4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–Se bond lengths are 3.01 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.87 Å) and three longer (3.22 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSe by Materials Project

BiSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Bi2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Se bond lengths are 3.08 Å. Se2- is bonded to six equivalent Bi2+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSe by Materials Project

BiSe crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two BiSe sheets oriented in the (0, 0, 1) direction. Bi2+ is bonded to five equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.95–3.02 Å. Se2- is bonded to five equivalent Bi2+ atoms to form a mixture of distorted edge and corner-sharing SeBi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Se by Materials Project

Bi2Se crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Bi2Se ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. There are one shorter (3.15 Å) and one longer (3.16 Å) Bi–Se bond lengths. In the second Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.76–3.17 Å. Se2- is bonded to five Bi1+ atoms to form edge-sharing SeBi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSe by Materials Project

BiSe crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BiSe sheets oriented in the (0, 1, 0) direction. Bi2+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.77–3.53 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSe by Materials Project

BiSe crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiSe sheet oriented in the (0, 0, 1) direction. Bi2+ is bonded to five equivalent Se2- atoms to form a mixture of corner and edge-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.96–3.06 Å. Se2- is bonded to five equivalent Bi2+ atoms to form a mixture of distorted corner and edge-sharing SeBi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSe by Materials Project

BiSe crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BiSe sheets oriented in the (0, 1, 0) direction. Bi2+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.06 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSe2 by Materials Project

BiSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se+1.50- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.04 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se+1.50- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.60 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+1.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi3+ and one Se+1.50- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Se by Materials Project

Bi2Se crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Bi2Se ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. There are one shorter (3.08 Å) and one longer (3.26 Å) Bi–Se bond lengths. In the second Bi1+ site, Bi1+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.23 Å. Se2- is bonded to five Bi1+ atoms to form distorted edge-sharing SeBi5 square pyramids.

36 MATERIALS SCIENCE↗