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DOE OSTI2020

Materials Data on Cu10Bi25O48 by Materials Project

Cu10Bi25O48 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.91 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.94 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.53 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.59 Å. In the third Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.71 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.77 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.75 Å. In the sixth Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent O atoms. All Bi–O bond lengths are 2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the fourth O site, O is bonded to four Bi atoms to form distorted OBi4 trigonal pyramids that share corners with two equivalent OCuBi3 tetrahedra, a cornercorner with one OBi4 trigonal pyramid, an edgeedge with one OCuBi3 tetrahedra, and edges with two equivalent OBi4 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the tenth O site, O is bonded to one Cu and three Bi atoms to form distorted OCuBi3 tetrahedra that share a cornercorner with one OCuBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, edges with two equivalent OCuBi3 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(Bi4Ir)3 by Materials Project

IrCuBi6(IrBi3)2 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one IrBi3 ribbon oriented in the (0, 1, 0) direction and one IrCuBi6 ribbon oriented in the (0, 1, 0) direction. In the IrBi3 ribbon, there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–Bi bond distances ranging from 2.80–2.98 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.78–2.97 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Ir atom. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ir atom. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the IrCuBi6 ribbon, Ir is bonded in a 9-coordinate geometry to two equivalent Cu and seven Bi atoms. Both Ir–Cu bond lengths are 2.74 Å. There are a spread of Ir–Bi bond distances ranging from 2.82–2.86 Å. Cu is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. There are a spread of Cu–Bi bond distances ranging from 2.81–3.01 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ir and one Cu atom. In the second Bi site, Bi is bonded in a 3-coordinate geometry to one Ir and two equivalent Cu atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Cu atom. In the fourth Bi site, Bi is bonded in a single-bond geometry to one Ir atom. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Ir and one Cu atom. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to one Ir and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Br5O16 by Materials Project

Bi12O16Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.30 Å. There are two shorter (3.45 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.77 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.31 Å. There are two shorter (3.40 Å) and two longer (3.55 Å) Bi–Br bond lengths. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.36 Å. Both Bi–Br bond lengths are 3.30 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Bi–O bond lengths. Both Bi–Br bond lengths are 3.31 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.08+ and one Br1- atom. The O–Br bond length is 3.23 Å. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Bi+3.08+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Bi+3.08+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+3.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnBi2 by Materials Project

SrMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. All Bi–Sr bond lengths are 3.52 Å. All Bi–Mn bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Bi by Materials Project

Mn3Bi is Uranium Silicide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.82–2.94 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the second Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the third Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the fourth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.84–2.94 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the fifth Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the sixth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.82–2.92 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the seventh Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.83–2.95 Å. There are one shorter (2.92 Å) and three longer (2.93 Å) Mn–Bi bond lengths. In the eighth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are one shorter (2.83 Å) and one longer (2.84 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the ninth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.83–2.93 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the tenth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the eleventh Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the twelfth Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are one shorter (2.83 Å) and three longer (2.84 Å) Mn–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the second Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the third Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the fourth Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Cl5O16 by Materials Project

(Bi3O4Cl)8Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one Bi3O4Cl framework. In the Bi3O4Cl framework, there are six inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.61 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.36 Å. Both Bi–Cl bond lengths are 3.13 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.72 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. Both Bi–Cl bond lengths are 3.32 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.29 Å. Both Bi–Cl bond lengths are 3.34 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.29 Å. Both Bi–Cl bond lengths are 3.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.08+ and one Cl1- atom. The O–Cl bond length is 3.16 Å. In the fourth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Bi+3.08+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi+3.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Er9(MnBi2)2 by Materials Project

Er9Ho3(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Er–Mn bond lengths are 2.87 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Er–Bi bond lengths. In the second Er site, Er is bonded to two equivalent Mn and two Bi atoms to form distorted corner-sharing ErMn2Bi2 tetrahedra. Both Er–Mn bond lengths are 2.87 Å. Both Er–Bi bond lengths are 3.23 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Er–Mn bond lengths are 2.87 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Er–Bi bond lengths. In the fourth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. All Er–Bi bond lengths are 3.32 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. All Er–Bi bond lengths are 3.32 Å. In the sixth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the seventh Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the eighth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the ninth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to seven Er and two equivalent Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to five Er and four Ho atoms. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Er and two Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight Er and one Ho atom. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Er and two Ho atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Er and one Ho atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba2SnBi4 by Materials Project

K4Ba2SnBi4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.73–3.98 Å. In the second K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.53–3.76 Å. In the third K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.61–3.78 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.51–3.77 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.60–3.80 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The Ba–Sn bond length is 3.91 Å. There are a spread of Ba–Bi bond distances ranging from 3.63–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.86 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–4.20 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.83 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–4.03 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent K, one Ba, and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.94–3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Ba and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.93–2.99 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to three K, three Ba, and one Sn atom. In the third Bi site, Bi is bonded in a 10-coordinate geometry to five K, four Ba, and one Sn atom. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Mo3 by Materials Project

Mo3Bi8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mo3Bi8 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.93–3.03 Å. In the second Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.86–3.01 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.87–3.46 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and one Bi atom. The Bi–Bi bond length is 3.40 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to four Mo and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.28 Å. In the seventh Bi site, Bi is bonded in a 1-coordinate geometry to three Mo and five Bi atoms. Both Bi–Bi bond lengths are 3.33 Å. In the eighth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi7RhBr8 by Materials Project

RhBi7Br8 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four RhBi7Br8 clusters. Rh is bonded in a pentagonal bipyramidal geometry to seven Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.73–2.76 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.93 Å) and one longer (3.05 Å) Bi–Br bond lengths. In the second Bi site, Bi is bonded to one Rh and four Br atoms to form corner-sharing BiRhBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.87–3.11 Å. In the third Bi site, Bi is bonded to one Rh and four Br atoms to form corner-sharing BiRhBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.10 Å. In the fourth Bi site, Bi is bonded in a distorted water-like geometry to one Rh and one Br atom. The Bi–Br bond length is 2.79 Å. In the fifth Bi site, Bi is bonded in a distorted water-like geometry to one Rh and one Br atom. The Bi–Br bond length is 2.80 Å. In the sixth Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.85 Å) and one longer (3.15 Å) Bi–Br bond lengths. In the seventh Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.91 Å) and one longer (3.02 Å) Bi–Br bond lengths. There are eight inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the third Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventh Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdBi2 by Materials Project

BaCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing CdBi4 tetrahedra. All Cd–Bi bond lengths are 3.08 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. All Bi–Cd bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3V4(Bi10O21)2 by Materials Project

Na3V4(Bi10O21)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.86 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.69 Å) Na–O bond lengths. There are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.74 Å) and one longer (1.76 Å) V–O bond length. In the second V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent Bi+3.10+ sites. In the first Bi+3.10+ site, Bi+3.10+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO6 octahedra and a cornercorner with one BiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the second Bi+3.10+ site, Bi+3.10+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.13–2.39 Å. In the third Bi+3.10+ site, Bi+3.10+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.16 Å. In the fourth Bi+3.10+ site, Bi+3.10+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.82 Å. In the fifth Bi+3.10+ site, Bi+3.10+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 pentagonal pyramid, corners with three VO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.76 Å. In the sixth Bi+3.10+ site, Bi+3.10+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.73 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Bi+3.10+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.10+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.10+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one V+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Bi+3.10+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi+3.10+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi+3.10+ atoms. In the eighth O2- site, O2- is bonded to two Na1+ and two Bi+3.10+ atoms to form distorted ONa2Bi2 tetrahedra that share corners with four ONa2Bi2 tetrahedra, a cornercorner with one ONaBi3 trigonal pyramid, an edgeedge with one ONa2Bi2 tetrahedra, and an edgeedge with one ONaBi3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.10+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Bi+3.10+ atoms. In the eleventh O2- site, O2- is bonded to one Na1+ and three Bi+3.10+ atoms to form distorted ONaBi3 trigonal pyramids that share corners with two ONa2Bi2 tetrahedra, corners with two equivalent ONaBi3 trigonal pyramids, and edges with two ONa2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.10+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.10+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Na1+ and two Bi+3.10+ atoms to form ONa2Bi2 tetrahedra that share corners with four equivalent ONa2Bi2 tetrahedra, corners with two equivalent ONaBi3 trigonal pyramids, an edgeedge with one ONa2Bi2 tetrahedra, and edges with two equivalent ONaBi3 trigonal pyramids.

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↗
DOE OSTI2020

Materials Data on Sr5(InBi3)2 by Materials Project

Sr5In2Bi6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded to six Bi atoms to form a mixture of edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are two shorter (3.40 Å) and four longer (3.41 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Sr–Bi bond distances ranging from 3.46–3.49 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and seven Bi atoms. There are one shorter (3.79 Å) and one longer (3.80 Å) Sr–In bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.48–3.70 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and seven Bi atoms. There are one shorter (3.79 Å) and one longer (3.80 Å) Sr–In bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.48–3.70 Å. In the fifth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.49 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Bi atoms. There are three shorter (3.00 Å) and one longer (3.13 Å) In–Bi bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Bi atoms. There are three shorter (3.00 Å) and one longer (3.13 Å) In–Bi bond lengths. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four Sr and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Sr, one In, and one Bi atom. The Bi–Bi bond length is 3.12 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four Sr and two equivalent In atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr, one In, and one Bi atom. In the fifth Bi site, Bi is bonded to six Sr and one In atom to form a mixture of distorted edge, corner, and face-sharing BiSr6In pentagonal bipyramids. In the sixth Bi site, Bi is bonded to six Sr and one In atom to form a mixture of distorted edge, corner, and face-sharing BiSr6In pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho9Er3(MnBi2)2 by Materials Project

Er3Ho9(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. There are nine inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.24 Å. All Ho–Bi bond lengths are 3.32 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.88 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Ho–Bi bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the sixth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the seventh Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the eighth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the ninth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to two Er and seven Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to one Er and eight Ho atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to four Er and five Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi4O17 by Materials Project

Ba8Bi4O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two BiO6 octahedra and corners with four equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ba–O bond distances ranging from 2.55–2.64 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.38 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.45 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Ba–O bond distances ranging from 2.47–2.68 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. There are four inequivalent Bi+4.50+ sites. In the first Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and a cornercorner with one BaO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.08–2.22 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and corners with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–O bond distances ranging from 2.08–2.29 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–O bond distances ranging from 2.09–2.13 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with five BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.11–2.72 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Bi+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Bi+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the eighth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Bi+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ba2+ and two Bi+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Bi+4.50+ atom. In the fifteenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the seventeenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form distorted edge-sharing OBa3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Bi5O13 by Materials Project

K9Bi5O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one KO5 square pyramid, a cornercorner with one BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with five KO6 octahedra, edges with two equivalent KO5 square pyramids, edges with two equivalent BiO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with two KO6 octahedra, a cornercorner with one BiO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of K–O bond distances ranging from 2.63–3.01 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one KO6 octahedra, corners with two equivalent KO5 square pyramids, a cornercorner with one BiO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and edges with four KO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three KO6 octahedra, a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one KO5 square pyramid, and edges with three KO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. In the fifth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, corners with three equivalent KO5 square pyramids, corners with two equivalent BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with two KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of K–O bond distances ranging from 2.68–2.85 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.13 Å. In the seventh K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one BiO4 tetrahedra, corners with three KO5 trigonal bipyramids, edges with two equivalent KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.60–2.99 Å. In the eighth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three KO6 octahedra, corners with two equivalent BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with three equivalent KO6 octahedra, an edgeedge with one KO5 square pyramid, an edgeedge with one BiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.43 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three KO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four KO5 trigonal bipyramids, and edges with three KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–75°. There are two shorter (2.04 Å) and two longer (2.05 Å) Bi–O bond lengths. In the third Bi+3.40+ site, Bi+3.40+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.69 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.91 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.40 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Bi+3.40+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra, corners with two OK4Bi trigonal bipyramids, edges with four OK5Bi octahedra, and edges with two equivalent OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi+3.40+ atom. In the fourth O2- site, O2- is bonded to four K1+ and two Bi+3.40+ atoms to form distorted OK4Bi2 octahedra that share corners with four OK5Bi octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, edges with two equivalent OK5Bi octahedra, an edgeedge with one OK3Bi2 square pyramid, and edges with three OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–12°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Bi+3.40+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Bi+3.40+ atoms. In the eighth O2- site, O2- is bonded to four K1+ and one Bi+3.40+ atom to form distorted OK4Bi trigonal bipyramids that share a cornercorner with one OK5Bi octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, and edges with five OK5Bi octahedra. The corner-sharing octahedral tilt angles are 82°. In the ninth O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra and an edgeedge with one OK4Bi trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–27°. In the tenth O2- site, O2- is bonded to three K1+ and two Bi+3.40+ atoms to form distorted OK3Bi2 square pyramids that share corners with two equivalent OK3Bi2 square pyramids, corners with two equivalent OK3Bi2 trigonal bipyramids, edges with three OK5Bi octahedra, and an edgeedge with one OK3Bi2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra, edges with two equivalent OK3Bi2 square pyramids, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–27°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi+3.40+ atom. In the thirteenth O2- site, O2- is bonded to three K1+ and two equivalent Bi+3.40+ atoms to form distorted OK3Bi2 trigonal bipyramids that share corners with two OK5Bi octahedra, corners with two equivalent OK3Bi2 square pyramids, a cornercorner with one OK4Bi trigonal bipyramid, edges with three OK5Bi octahedra, an edgeedge with one OK3Bi2 square pyramid, and an edgeedge with one OK3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Se7 by Materials Project

Bi4Se3(BiSe)4 is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Bi4Se3 sheets oriented in the (0, 0, 1) direction and four BiSe sheets oriented in the (0, 0, 1) direction. In each Bi4Se3 sheet, there are four inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ 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 (2.91 Å) and three longer (3.12 Å) Bi–Se bond lengths. In the second Bi+1.75+ site, Bi+1.75+ 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 (3.11 Å) Bi–Se bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.64 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to six Bi+1.75+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to six Bi+1.75+ atoms. In the third Se2- site, Se2- is bonded to six Bi+1.75+ atoms to form edge-sharing SeBi6 octahedra. In each BiSe sheet, there are three inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.60 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.13 Å) Bi–Se bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.09 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi+1.75+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Bi+1.75+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+1.75+ atoms.

36 MATERIALS SCIENCE↗