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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on Ca(MnBi)2 by Materials Project

Ca(MnBi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Bi atoms to form CaBi6 octahedra that share corners with twelve equivalent MnBi4 tetrahedra, edges with six equivalent CaBi6 octahedra, and edges with six equivalent MnBi4 tetrahedra. All Ca–Bi bond lengths are 3.29 Å. Mn is bonded to four equivalent Bi atoms to form MnBi4 tetrahedra that share corners with six equivalent CaBi6 octahedra, corners with six equivalent MnBi4 tetrahedra, edges with three equivalent CaBi6 octahedra, and edges with three equivalent MnBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are three shorter (2.86 Å) and one longer (2.87 Å) Mn–Bi bond lengths. Bi is bonded to three equivalent Ca and four equivalent Mn atoms to form a mixture of distorted edge and corner-sharing BiCa3Mn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Mn4Bi9 by Materials Project

Ca9Mn4Bi9 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Mn and six Bi atoms. Both Ca–Mn bond lengths are 3.66 Å. There are two shorter (3.33 Å) and four longer (3.44 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ca–Bi bond distances ranging from 3.27–3.45 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to two Mn and six Bi atoms. There are one shorter (3.33 Å) and one longer (3.74 Å) Ca–Mn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.26–3.58 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Mn and six Bi atoms. Both Ca–Mn bond lengths are 3.28 Å. There are a spread of Ca–Bi bond distances ranging from 3.23–3.74 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to four Mn and five Bi atoms. There are two shorter (3.31 Å) and two longer (3.63 Å) Ca–Mn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.25–3.34 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Mn–Bi bond distances ranging from 2.82–2.96 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three Ca and four Bi atoms. There are a spread of Mn–Bi bond distances ranging from 2.82–2.95 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Mn atoms. In the second Bi site, Bi is bonded to six Ca and one Mn atom to form a mixture of distorted edge and corner-sharing BiCa6Mn pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and two equivalent Mn atoms. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Mn atoms. In the fifth Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Ca14MnBi11 by Materials Project

Ca14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.26–3.83 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.24–3.54 Å. In the third Ca site, Ca is bonded to six Bi atoms to form distorted CaBi6 octahedra that share corners with four CaBi6 octahedra, corners with two equivalent MnBi4 tetrahedra, edges with two equivalent CaBi6 octahedra, and faces with two CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ca–Bi bond distances ranging from 3.29–3.32 Å. In the fourth Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with eight CaBi6 octahedra, corners with two equivalent MnBi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Bi bond distances ranging from 3.24–3.43 Å. Mn is bonded to four equivalent Bi atoms to form distorted MnBi4 tetrahedra that share corners with twelve CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. All Mn–Bi bond lengths are 2.80 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and one Mn atom. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Mn2Bi9)2 by Materials Project

Ca21Mn4Bi18 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.14–3.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to one Mn and seven Bi atoms. The Ca–Mn bond length is 3.39 Å. There are a spread of Ca–Bi bond distances ranging from 3.13–3.71 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.52 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to two Mn and seven Bi atoms. There are one shorter (3.46 Å) and one longer (3.47 Å) Ca–Mn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.26–3.71 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.12–3.50 Å. In the seventh Ca site, Ca is bonded to six Bi atoms to form distorted edge-sharing CaBi6 octahedra. There are a spread of Ca–Bi bond distances ranging from 3.20–3.46 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.12–3.62 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.14–3.77 Å. In the tenth Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.17–3.46 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.24–3.59 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ca and four Bi atoms. All Mn–Bi bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four Bi atoms. There are two shorter (2.87 Å) and two longer (2.90 Å) Mn–Bi bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ca and four Bi atoms. There are two shorter (2.83 Å) and two longer (2.96 Å) Mn–Bi bond lengths. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ca and four Bi atoms. There are two shorter (2.85 Å) and two longer (2.96 Å) Mn–Bi bond lengths. There are nine inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Bi site, Bi is bonded in a 2-coordinate geometry to eight Ca and one Bi atom. The Bi–Bi bond length is 3.11 Å. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two Mn atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Ca and one Mn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Mn atoms. In the sixth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca and two Bi atoms. There are one shorter (3.13 Å) and one longer (3.48 Å) Bi–Bi bond lengths. In the seventh Bi site, Bi is bonded in a 7-coordinate geometry to seven Ca atoms. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and one Mn atom. In the ninth Bi site, Bi is bonded in a 10-coordinate geometry to seven Ca, two Mn, and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on CaMnBi2 by Materials Project

CaMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca is bonded to four equivalent Mn and eight Bi atoms to form CaMn4Bi8 cuboctahedra that share corners with four equivalent CaMn4Bi8 cuboctahedra, corners with eight equivalent MnCa4Bi4 tetrahedra, edges with eight equivalent CaMn4Bi8 cuboctahedra, edges with four equivalent MnCa4Bi4 tetrahedra, and faces with four equivalent CaMn4Bi8 cuboctahedra. All Ca–Mn bond lengths are 3.50 Å. There are four shorter (3.41 Å) and four longer (3.46 Å) Ca–Bi bond lengths. Mn is bonded to four equivalent Ca and four equivalent Bi atoms to form distorted MnCa4Bi4 tetrahedra that share corners with eight equivalent CaMn4Bi8 cuboctahedra, edges with four equivalent CaMn4Bi8 cuboctahedra, edges with four equivalent MnCa4Bi4 tetrahedra, and faces with four equivalent MnCa4Bi4 tetrahedra. All Mn–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 Ca and four equivalent Mn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗