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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag(BiSe2)3 by Materials Project

Ag(BiSe2)2Bi(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two bismuth molecules; four selenium molecules; and one Ag(BiSe2)2 sheet oriented in the (0, 0, 1) direction. In the Ag(BiSe2)2 sheet, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.63 Å. Bi+3.67+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Bi–Se bond lengths are 2.71 Å. Se2- is bonded in a distorted linear geometry to one Ag1+, one Bi+3.67+, and one Se2- atom. The Se–Se bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6(BiSe2)13 by Materials Project

Ba6(BiSe2)13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.58 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.52 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.59 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.60 Å. There are thirteen inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.61–3.47 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.93–3.04 Å. In the third Bi+3.08+ site, Bi+3.08+ 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 a spread of Bi–Se bond distances ranging from 2.76–3.25 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Se bond distances ranging from 2.81–3.22 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–Se bond distances ranging from 2.90–3.11 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.90–3.09 Å. In the seventh Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.84–3.11 Å. In the eighth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.81–3.13 Å. In the ninth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.75–3.48 Å. In the tenth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.76–3.47 Å. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.65–3.54 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.85–3.18 Å. In the thirteenth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are three shorter (2.95 Å) and three longer (3.00 Å) Bi–Se bond lengths. There are twenty-six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBi6 octahedra, corners with five SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with four SeBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 8–44°. In the second Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share a cornercorner with one SeBaBi5 octahedra, corners with seven SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with three SeBi5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the third Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share a cornercorner with one SeBa4Bi square pyramid, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with four SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the seventh Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with three SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–42°. In the eighth Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–46°. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the tenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with three SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBi6 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–43°. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi+3.08+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the fourteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form SeBa2Bi3 square pyramids that share corners with five SeBi5 square pyramids, corners with four SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with four SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. In the fifteenth Se2- site, Se2- is bonded to six Bi+3.08+ atoms to form SeBi6 octahedra that share corners with two equivalent SeBaBi5 octahedra, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the sixteenth Se2- site, Se2- is bonded to five Bi+3.08+ atoms to form SeBi5 square pyramids that share corners with two equivalent SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. In the seventeenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form distorted SeBaBi5 octahedra that share corners with two equivalent SeBi6 octahedra, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the eighteenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with three SeBi5 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the nineteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with four SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa4Bi square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-second Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with four SeBa2Bi3 square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Bi+

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 In(BiSe2)3 by Materials Project

InBiSe3Bi2Se3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Se3 sheets oriented in the (0, 0, 1) direction and three InBiSe3 sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ 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 (2.88 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ 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 (2.88 Å) and three longer (3.11 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 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 six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In each InBiSe3 sheet, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.73 Å) and three longer (3.01 Å) In–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.88 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 Bi3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Bi3+ atoms to form edge-sharing SeIn3Bi3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(BiSe2)2 by Materials Project

MnBi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent BiSe6 octahedra, edges with two equivalent MnSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.69 Å) and four longer (2.76 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent BiSe6 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.59 Å) and four longer (2.81 Å) Mn–Se bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three MnSe6 octahedra, edges with three equivalent MnSe6 octahedra, and edges with four equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–49°. There are a spread of Bi–Se bond distances ranging from 2.85–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–3.59 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeMn2Bi3 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeMn2Bi3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Mn2+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗