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DOE OSTI2020

Materials Data on LaMnSbO by Materials Project

LaMnSbO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All La–Sb bond lengths are 3.61 Å. All La–O bond lengths are 2.43 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.84 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Mn2+ atoms. O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMnSbO by Materials Project

NdMnSbO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All Nd–Sb bond lengths are 3.57 Å. All Nd–O bond lengths are 2.39 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.83 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Mn2+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Mn3(SbO)2 by Materials Project

Ba2Mn3(SbO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All Ba–Sb bond lengths are 3.65 Å. All Ba–O bond lengths are 2.83 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two equivalent Sb3- and four equivalent O2- atoms. Both Mn–Sb bond lengths are 3.56 Å. All Mn–O bond lengths are 2.23 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.86 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Mn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Mn2+ atoms to form a mixture of edge, face, and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMnSb2 by Materials Project

CaMnSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Ca–Sb bond distances ranging from 3.30–3.36 Å. Mn2+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Sb2- atoms. There are two shorter (3.00 Å) and two longer (3.20 Å) Sb–Sb bond lengths. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNiSb by Materials Project

NiMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one MnSb framework. In the MnSb framework, Mn2+ is bonded to four equivalent Sb3- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.56 Å. Sb3- is bonded to four equivalent Mn2+ atoms to form distorted corner-sharing SbMn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnSb2 by Materials Project

BaMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. Mn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Ba bond lengths are 3.62 Å. All Sb–Mn bond lengths are 2.75 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Mn bond lengths are 2.75 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnSb by Materials Project

RbMnSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent Sb3- atoms. There are four shorter (3.68 Å) and one longer (4.19 Å) Rb–Sb bond lengths. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.82 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Rb1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnSb by Materials Project

KMnSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent Sb3- atoms. There are four shorter (3.56 Å) and one longer (3.88 Å) K–Sb bond lengths. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.80 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnSb by Materials Project

CsMnSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CsMnSb sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cs–Sb bond lengths are 3.81 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.83 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMnSbO by Materials Project

SmMnSbO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All Sm–Sb bond lengths are 3.53 Å. All Sm–O bond lengths are 2.36 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.82 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Mn2+ atoms. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(MnSb)2 by Materials Project

BaMn2Sb2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.66 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.70 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb by Materials Project

MnSb is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Sb2- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.68 Å. Sb2- is bonded to four equivalent Mn2+ atoms to form corner-sharing SbMn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnSb2 by Materials Project

SrMnSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Sr–Sb bond distances ranging from 3.45–3.53 Å. Mn2+ is bonded to four equivalent Sb2- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. There are a spread of Mn–Sb bond distances ranging from 2.72–2.75 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Mn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Sb2- atoms. There are two shorter (2.95 Å) and two longer (3.41 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMnSb2 by Materials Project

YbMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. Mn2+ is bonded to four Sb+2.50- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.69 Å. There are six inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fifth Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. In the sixth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnSbF by Materials Project

BaMnSbF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent F1- atoms. All Ba–Sb bond lengths are 3.74 Å. All Ba–F bond lengths are 2.72 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.88 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnSbF by Materials Project

SrFMnSb is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent F1- atoms. All Sr–Sb bond lengths are 3.59 Å. All Sr–F bond lengths are 2.57 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.86 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Mn2+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMnSb2 by Materials Project

SrMnSb2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Sr–Sb bond distances ranging from 3.45–3.53 Å. Mn2+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.76 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMnSb2 by Materials Project

CaMnSb2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are two shorter (3.32 Å) and six longer (3.33 Å) Ca–Sb bond lengths. Mn2+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.71 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗