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DOE OSTI2020

Materials Data on Sr4Bi6Se13 by Materials Project

Sr4Bi6Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Se2- atoms to form SrSe6 octahedra that share corners with four BiSe6 octahedra, edges with two equivalent SrSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of Sr–Se bond distances ranging from 3.04–3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.40 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.47 Å. There are six 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 5°. There are a spread of Bi–Se bond distances ranging from 2.81–3.17 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, edges with two equivalent SrSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.76–3.32 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one SrSe6 octahedra, corners with four BiSe6 octahedra, edges with two equivalent SrSe6 octahedra, and edges with eight BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Bi–Se bond distances ranging from 2.77–3.24 Å. In the fourth 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 4°. There are a spread of Bi–Se bond distances ranging from 2.83–3.10 Å. In the fifth Bi3+ site, Bi3+ 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 4°. There are a spread of Bi–Se bond distances ranging from 2.75–3.57 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent SrSe6 octahedra and edges with six BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Bi–Se bond distances ranging from 2.90–3.03 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with four SeSr4Bi square pyramids, corners with two equivalent SeSr2Bi3 trigonal bipyramids, corners with two equivalent SeSrBi3 trigonal pyramids, edges with four SeSrBi5 octahedra, and edges with four SeSr4Bi square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share corners with four SeSr4Bi square pyramids, corners with three equivalent SeSr2Bi3 trigonal bipyramids, edges with two equivalent SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with six SeSr4Bi square pyramids, edges with two equivalent SeSrBi5 octahedra, edges with five SeSr4Bi square pyramids, and edges with four SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to one Sr2+ and five Bi3+ atoms to form distorted SeSrBi5 octahedra that share corners with three SeSr4Bi square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with four equivalent SeSrBi5 octahedra, edges with four SeSr2Bi3 square pyramids, and edges with three equivalent SeSr2Bi3 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share corners with three SeSrBi5 octahedra, corners with six SeSr2Bi3 square pyramids, corners with two equivalent SeSrBi3 trigonal pyramids, edges with two equivalent SeSrBi5 octahedra, edges with five SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–47°. In the eighth Se2- site, Se2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 trigonal bipyramids that share corners with three SeSrBi5 octahedra, corners with three SeSr2Bi3 square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with three equivalent SeSrBi5 octahedra, and edges with four SeSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 7–41°. In the ninth Se2- site, Se2- is bonded to two equivalent Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 square pyramids that share corners with four SeSr4Bi square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, corners with four equivalent SeSrBi3 trigonal pyramids, edges with two equivalent SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and an edgeedge with one SeSrBi3 trigonal pyramid. In the tenth Se2- site, Se2- is bonded to one Sr2+ and three equivalent Bi3+ atoms to form distorted SeSrBi3 trigonal pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with eight SeSr4Bi square pyramids, corners with two equivalent SeSrBi3 trigonal pyramids, an edgeedge with one SeSr2Bi3 square pyramid, and edges with two equivalent SeSrBi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the eleventh Se2- site, Se2- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, a cornercorner with one SeSr4Bi square pyramid, a cornercorner with one SeSr2Bi3 trigonal bipyramid, edges with five SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth Se2- site, Se2- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, a cornercorner with one SeSr4Bi square pyramid, corners with two equivalent SeSr2Bi3 trigonal bipyramids, a cornercorner with one SeSrBi3 trigonal pyramid, edges with seven SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and an edgeedge with one SeSr2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the thirteenth Se2- site, Se2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 trigonal bipyramids that share corners with three SeSrBi5 octahedra, corners with five SeSr2Bi3 square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with three SeSrBi5 octahedra, and edges with four SeSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 7–42°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrBiSe3 by Materials Project

SrBiSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.42 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.13–3.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.69 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.14–3.61 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Bi–Se bond distances ranging from 2.76–3.35 Å. In the second Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–Se bond distances ranging from 2.71–3.43 Å. In the third Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–Se bond distances ranging from 2.80–3.19 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Bi–Se bond distances ranging from 2.70–3.38 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four Sr2+ and two Se+1.67- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Se–Se bond lengths. In the second Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, corners with two SeSr2Bi3 trigonal bipyramids, edges with five SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the third Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Bi3+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Bi3+ atoms to form distorted SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, a cornercorner with one SeSr4Bi square pyramid, corners with two equivalent SeSr2Bi3 trigonal bipyramids, edges with seven SeSrBi5 octahedra, and edges with five SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share corners with two equivalent SeSr4Bi square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with two equivalent SeSrBi5 octahedra, edges with three SeSr4Bi square pyramids, and edges with three SeSr2Bi3 trigonal bipyramids. In the sixth Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with four SeSrBi5 octahedra, a cornercorner with one SeSr4Bi trigonal bipyramid, edges with eight SeSrBi5 octahedra, edges with two equivalent SeSr4Bi square pyramids, and edges with two equivalent SeSr4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the seventh Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Sr2+ and one Se+1.67- atom. In the eighth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi trigonal bipyramids that share a cornercorner with one SeSrBi5 octahedra, corners with two equivalent SeSr4Bi square pyramids, corners with two equivalent SeSr4Bi trigonal bipyramids, edges with two equivalent SeSrBi5 octahedra, an edgeedge with one SeSr4Bi square pyramid, and edges with five SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with two equivalent SeSr4Bi square pyramids, corners with four SeSr2Bi3 trigonal bipyramids, edges with four SeSrBi5 octahedra, edges with three SeSr4Bi square pyramids, and an edgeedge with one SeSr4Bi trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the tenth Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.67- atom. In the eleventh Se+1.67- site, Se+1.67- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 trigonal bipyramids that share corners with three SeSrBi5 octahedra, corners with three SeSr4Bi square pyramids, corners with two equivalent SeSr2Bi3 trigonal bipyramids, edges with three SeSrBi5 octahedra, edges with two equivalent SeSr4Bi square pyramids, and edges with two equivalent SeSr4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–49°. In the twelfth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi trigonal bipyramids that share a cornercorner with one SeSrBi5 octahedra, corners with two equivalent SeSr4Bi square pyramids, corners with two equivalent SeSr4Bi trigonal bipyramids, edges with four SeSrBi5 octahedra, an edgeedge with one SeSr4Bi square pyramid, and edges with three SeSr4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗