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DOE OSTI2020

Materials Data on Ca(BiO2)2 by Materials Project

CaBi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three BiO4 tetrahedra, and edges with six BiO6 octahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Ca–O bond lengths are 2.31 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four BiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent BiO6 octahedra. There are five shorter (2.40 Å) and one longer (2.41 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.41 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five BiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.41 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are three shorter (2.38 Å) and three longer (2.41 Å) Ca–O bond lengths. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three CaO4 tetrahedra, corners with three BiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are three shorter (2.28 Å) and one longer (2.30 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four BiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.38–2.43 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are three shorter (2.25 Å) and one longer (2.31 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are three shorter (2.28 Å) and one longer (2.32 Å) Bi–O bond lengths. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.43 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Bi–O bond distances ranging from 2.27–2.30 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five BiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Bi–O bond distances ranging from 2.27–2.30 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.47 Å. In the twelfth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are one shorter (2.26 Å) and three longer (2.27 Å) Bi–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with seven OCaBi3 trigonal pyramids and an edgeedge with one OCa2Bi2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with six OCa2Bi2 trigonal pyramids and edges with two OCaBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCaBi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BiO2)2 by Materials Project

Bi2MgO4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are two shorter (2.08 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three BiO4 trigonal pyramids, and edges with six BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.40 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.44 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.17–2.26 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.54 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.16–2.18 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three MgO4 tetrahedra, corners with three BiO4 trigonal pyramids, edges with two equivalent MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.43 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.47 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Bi–O bond distances ranging from 2.18–2.32 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Bi–O bond distances ranging from 2.21–2.36 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.41 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.51 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the twelfth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Bi–O bond distances ranging from 2.15–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCuBi2 by Materials Project

UCuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded to four equivalent Cu and eight Bi atoms to form a mixture of distorted corner, edge, and face-sharing UCu4Bi8 cuboctahedra. All U–Cu bond lengths are 3.09 Å. There are four shorter (3.26 Å) and four longer (3.42 Å) U–Bi bond lengths. Cu is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Bi atoms. All Cu–Bi bond lengths are 2.83 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.23 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmBi2Au by Materials Project

SmAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded to four equivalent Au and eight Bi atoms to form a mixture of edge, face, and corner-sharing SmBi8Au4 cuboctahedra. All Sm–Au bond lengths are 3.30 Å. There are four shorter (3.33 Å) and four longer (3.55 Å) Sm–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent Sm and four equivalent Bi atoms. All Au–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBi2Au by Materials Project

LaAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded to four equivalent Au and eight Bi atoms to form a mixture of corner, edge, and face-sharing LaBi8Au4 cuboctahedra. All La–Au bond lengths are 3.35 Å. There are four shorter (3.38 Å) and four longer (3.60 Å) La–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Bi atoms. All Au–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2Bi2O7 by Materials Project

KBa2Bi2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.10 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.15 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.09 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Bi–O bond distances ranging from 2.09–2.31 Å. There are five inequivalent O sites. In the first O site, O is bonded to one K, four equivalent Ba, and one Bi atom to form distorted OKBa4Bi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four equivalent K, one Ba, and one Bi atom to form distorted OK4BaBi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O site, O is bonded to four Ba and two equivalent Bi atoms to form distorted OBa4Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the fifth O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with twenty-two OKBa4Bi octahedra, edges with four equivalent OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Bi3S10 by Materials Project

Bi3In4S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent In+2.75+ sites. In the first In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, edges with four InS6 octahedra, and edges with two BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–S bond distances ranging from 2.54–2.75 Å. In the second In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. There are a spread of In–S bond distances ranging from 2.60–2.85 Å. In the third In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of In–S bond distances ranging from 2.60–2.81 Å. In the fourth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.56–2.75 Å. In the fifth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.72 Å. In the sixth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of In–S bond distances ranging from 2.60–2.82 Å. In the seventh In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.75 Å. In the eighth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of In–S bond distances ranging from 2.61–2.85 Å. In the ninth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two BiS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.69 Å. In the tenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, edges with four InS6 octahedra, and edges with two BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.55–2.74 Å. In the eleventh In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the twelfth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two BiS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. In the thirteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.61–2.69 Å. In the fourteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.69 Å. In the fifteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with four InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–S bond distances ranging from 2.55–2.75 Å. In the sixteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with four InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.55–2.74 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.30 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.40 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.28 Å. In the sixth Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with six InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Bi–S bond distances ranging from 2.71–3.27 Å. In the seventh Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with six InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Bi–S bond distances ranging from 2.71–3.27 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.27 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.42 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.30 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.38 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–3.32 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventeenth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the eighteenth S2- site, S2- is bonded to four In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn4Bi2 octahedra. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.75+ atoms. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the twenty-sixth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the twenty-seventh S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the twenty-ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-first S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-third S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-seventh S2- site, S2- is bonded to four In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn4Bi2 octahedra. In the thirty-eighth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the fortieth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeBi2Au by Materials Project

CeAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded to four equivalent Au and eight Bi atoms to form a mixture of edge, corner, and face-sharing CeBi8Au4 cuboctahedra. All Ce–Au bond lengths are 3.29 Å. There are four shorter (3.34 Å) and four longer (3.56 Å) Ce–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Au–Bi bond lengths are 3.06 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Bi3Pb by Materials Project

In4PbBi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. In is bonded in a 5-coordinate geometry to three equivalent In and five Bi atoms. There are one shorter (3.32 Å) and two longer (3.45 Å) In–In bond lengths. There are a spread of In–Bi bond distances ranging from 3.34–3.42 Å. Pb is bonded to six Bi atoms to form corner-sharing PbBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are four shorter (3.28 Å) and two longer (3.43 Å) Pb–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to eight equivalent In and two equivalent Pb atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to six equivalent In, two equivalent Pb, and one Bi atom. The Bi–Bi bond length is 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent BiMg10Bi2 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. All Mg–Bi bond lengths are 3.34 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.26 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Bi–Bi bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6O5F8 by Materials Project

Bi6O5F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.36 Å. There are a spread of Bi–F bond distances ranging from 2.60–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.50 Å) and one longer (2.63 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.19–2.65 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.47 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.60 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.67 Å. There are a spread of Bi–F bond distances ranging from 2.24–2.84 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are two shorter (2.31 Å) and one longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.35–2.91 Å. In the sixth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLaBi2 by Materials Project

LaLiBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li is bonded to four equivalent Bi atoms to form a mixture of edge and corner-sharing LiBi4 tetrahedra. All Li–Bi bond lengths are 2.90 Å. La is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.40 Å) and four longer (3.51 Å) La–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent La atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modifying magnetic properties of MnBi with carbon: an experimental and theoretical study

MnBi and MnBi-based materials have been investigated as prospective rare-earth-free permanent magnets with moderate energy product. One of the main issues with MnBi synthesis is the presence of residual Bi in the sample which reduces the net magnetization. Here, we have found that MnBi synthesized in the presence of carbon substantially reduces the amount of residual Bi, improving its saturation magnetization. We have synthesized Mn 55 Bi 45 and Mn 55 Bi 45 C x samples using arc melting and high-vacuum annealing. The room temperature x-ray diffraction patterns indicate that both Mn 55 Bi 45 and Mn 55 Bi 45 C x crystallize in the hexagonal NiAs-type structure. The Rietveld analysis of the x-ray patterns shows that the amount of residual Bi reduces from 16 wt.% for Mn 55 Bi 45 to 5 wt.% for Mn 55 Bi 45 C x . The high-field (3 T) magnetizations measured at room temperature are 61 emu g –1 and 66 emu g –1 for Mn 55 Bi 45 and Mn 55 Bi 45 C x , respectively. To understand the role of C in enhancing the magnetization of MnBi, we carried out the first-principles calculations of both stoichiometric and nonstoichiometric MnBi alloys, which suggests that the increase of magnetization in Mn 55 Bi 45 C x may be due to the coating of MnBi grains with C.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Materials Data on Ni3(BiSe)2 by Materials Project

Ni3Bi2Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent Se atoms. There are two shorter (2.77 Å) and two longer (2.86 Å) Ni–Bi bond lengths. Both Ni–Se bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent Se atoms. There are a spread of Ni–Bi bond distances ranging from 2.77–2.90 Å. Both Ni–Se bond lengths are 2.31 Å. In the third Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent Se atoms. There are two shorter (2.80 Å) and two longer (2.85 Å) Ni–Bi bond lengths. Both Ni–Se bond lengths are 2.31 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. Se is bonded in a 3-coordinate geometry to three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5In4Bi5 by Materials Project

Ba5In4Bi5 crystallizes in the tetragonal P4nc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to four equivalent In and five Bi atoms. All Ba–In bond lengths are 3.72 Å. All Ba–Bi bond lengths are 3.54 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to four equivalent In and six Bi atoms. There are a spread of Ba–In bond distances ranging from 3.77–4.15 Å. There are a spread of Ba–Bi bond distances ranging from 3.58–4.25 Å. In is bonded in a 1-coordinate geometry to five Ba, two equivalent In, and three Bi atoms. Both In–In bond lengths are 3.02 Å. There are a spread of In–Bi bond distances ranging from 2.96–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to five Ba and four equivalent In atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to six Ba and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(BiS)2 by Materials Project

Ni3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are a spread of Ni–Bi bond distances ranging from 2.78–2.93 Å. Both Ni–S bond lengths are 2.18 Å. In the second Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. In the third Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.80 Å) and two longer (2.87 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. S is bonded in a 3-coordinate geometry to three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi(ClO4)5 by Materials Project

Rb2Bi(O4Cl)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.56 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.44 Å. Bi is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.51 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a water-like geometry to one Bi and one Cl atom. The O–Cl bond length is 1.52 Å. In the ninth O site, O is bonded in a single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.47 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.47 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.56 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.54 Å. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fifth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BiPd)2 by Materials Project

Ba(PdBi)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to eight Pd and eight Bi atoms. There are a spread of Ba–Pd bond distances ranging from 3.40–3.92 Å. There are a spread of Ba–Bi bond distances ranging from 3.70–3.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ba and five Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.82–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Ba, two equivalent Pd, and four equivalent Bi atoms. Both Pd–Pd bond lengths are 3.15 Å. There are a spread of Pd–Bi bond distances ranging from 2.78–2.88 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Ba and five Pd atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗