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At least 667 records · Page 37
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DOE OSTI2020

Materials Data on PAuCl4 by Materials Project

Cl3PAuCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cl3PAuCl clusters. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.24 Å. The Au–Cl bond length is 2.30 Å. P5+ is bonded in a tetrahedral geometry to one Au1- and three Cl1- atoms. All P–Cl bond lengths are 2.02 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

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Materials Data on RuXeF7 by Materials Project

XeRuF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeRuF7 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.23 Å) Xe–F bond lengths. Ru is bonded in an octahedral geometry to six F atoms. There are a spread of Ru–F bond distances ranging from 1.87–2.03 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ru atom. In the second F site, F is bonded in a single-bond geometry to one Ru atom. In the third F site, F is bonded in a single-bond geometry to one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ru atom. In the sixth F site, F is bonded in a single-bond geometry to one Ru atom. In the seventh F site, F is bonded in a single-bond geometry to one Ru atom.

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Materials Data on K3IO by Materials Project

K3OI is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded in a linear geometry to two equivalent O2- and four equivalent I1- atoms. Both K–O bond lengths are 2.69 Å. All K–I bond lengths are 3.81 Å. O2- is bonded to six equivalent K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent IK12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded to twelve equivalent K1+ atoms to form IK12 cuboctahedra that share corners with twelve equivalent IK12 cuboctahedra, faces with six equivalent IK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.

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DOE OSTI2020

Materials Data on CS3N4 by Materials Project

CN4S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN4S3 clusters. C4+ is bonded in a linear geometry to two N+0.50+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fourth N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.50+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one N+0.50+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two N+0.50+ atoms.

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Materials Data on La3InC by Materials Project

La3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All La–In bond lengths are 3.71 Å. Both La–C bond lengths are 2.63 Å. In is bonded to twelve equivalent La atoms to form InLa12 cuboctahedra that share corners with twelve equivalent InLa12 cuboctahedra, faces with six equivalent InLa12 cuboctahedra, and faces with eight equivalent CLa6 octahedra. C is bonded to six equivalent La atoms to form CLa6 octahedra that share corners with six equivalent CLa6 octahedra and faces with eight equivalent InLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SnO by Materials Project

Ca3SnO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Sn and two equivalent O atoms. All Ca–Sn bond lengths are 3.43 Å. Both Ca–O bond lengths are 2.43 Å. Sn is bonded to twelve equivalent Ca atoms to form SnCa12 cuboctahedra that share corners with twelve equivalent SnCa12 cuboctahedra, faces with six equivalent SnCa12 cuboctahedra, and faces with eight equivalent OCa6 octahedra. O is bonded to six equivalent Ca atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and faces with eight equivalent SnCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Ba3PbO by Materials Project

Ba3PbO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Pb and two equivalent O atoms. All Ba–Pb bond lengths are 3.93 Å. Both Ba–O bond lengths are 2.78 Å. Pb is bonded to twelve equivalent Ba atoms to form PbBa12 cuboctahedra that share corners with twelve equivalent PbBa12 cuboctahedra, faces with six equivalent PbBa12 cuboctahedra, and faces with eight equivalent OBa6 octahedra. O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and faces with eight equivalent PbBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3SnO by Materials Project

Ba3SnO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Sn and two equivalent O atoms. All Ba–Sn bond lengths are 3.91 Å. Both Ba–O bond lengths are 2.76 Å. Sn is bonded to twelve equivalent Ba atoms to form SnBa12 cuboctahedra that share corners with twelve equivalent SnBa12 cuboctahedra, faces with six equivalent SnBa12 cuboctahedra, and faces with eight equivalent OBa6 octahedra. O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and faces with eight equivalent SnBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Mn3ZnC by Materials Project

Mn3ZnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Mn–Zn bond lengths are 2.74 Å. Both Mn–C bond lengths are 1.94 Å. Zn is bonded to twelve equivalent Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve equivalent ZnMn12 cuboctahedra, faces with six equivalent ZnMn12 cuboctahedra, and faces with eight equivalent CMn6 octahedra. C is bonded to six equivalent Mn atoms to form CMn6 octahedra that share corners with six equivalent CMn6 octahedra and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3AlC by Materials Project

Dy3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Dy–Al bond lengths are 3.46 Å. Both Dy–C bond lengths are 2.44 Å. Al is bonded to twelve equivalent Dy atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent AlDy12 cuboctahedra, faces with six equivalent AlDy12 cuboctahedra, and faces with eight equivalent CDy6 octahedra. C is bonded to six equivalent Dy atoms to form CDy6 octahedra that share corners with six equivalent CDy6 octahedra and faces with eight equivalent AlDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3AlC by Materials Project

Ho3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ho–Al bond lengths are 3.43 Å. Both Ho–C bond lengths are 2.43 Å. Al is bonded to twelve equivalent Ho atoms to form AlHo12 cuboctahedra that share corners with twelve equivalent AlHo12 cuboctahedra, faces with six equivalent AlHo12 cuboctahedra, and faces with eight equivalent CHo6 octahedra. C is bonded to six equivalent Ho atoms to form CHo6 octahedra that share corners with six equivalent CHo6 octahedra and faces with eight equivalent AlHo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3GaN by Materials Project

Cr3GaN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded in a linear geometry to four equivalent Ga and two equivalent N atoms. All Cr–Ga bond lengths are 2.71 Å. Both Cr–N bond lengths are 1.91 Å. Ga is bonded to twelve equivalent Cr atoms to form GaCr12 cuboctahedra that share corners with twelve equivalent GaCr12 cuboctahedra, faces with six equivalent GaCr12 cuboctahedra, and faces with eight equivalent NCr6 octahedra. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent NCr6 octahedra and faces with eight equivalent GaCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsKrF7 by Materials Project

KrAsF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four KrAsF7 clusters. Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.08 Å) Kr–F bond length. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–2.01 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Kr and one As atom. In the fifth F site, F is bonded in a single-bond geometry to one Kr atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom.

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Materials Data on SbKrF7 by Materials Project

KrSbF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four KrSbF7 clusters. Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.84 Å) and one longer (2.10 Å) Kr–F bond length. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Kr atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Kr and one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiKrF7 by Materials Project

KrBiF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four KrBiF7 clusters. Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.86 Å) and one longer (2.07 Å) Kr–F bond length. Bi is bonded in an octahedral geometry to six F atoms. There are a spread of Bi–F bond distances ranging from 2.02–2.24 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Bi atom. In the second F site, F is bonded in a single-bond geometry to one Kr atom. In the third F site, F is bonded in a single-bond geometry to one Bi atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Kr and one Bi atom. In the sixth F site, F is bonded in a single-bond geometry to one Bi atom. In the seventh F site, F is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3InN by Materials Project

Sc3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Sc–In bond lengths are 3.16 Å. Both Sc–N bond lengths are 2.24 Å. In is bonded to twelve equivalent Sc atoms to form InSc12 cuboctahedra that share corners with twelve equivalent InSc12 cuboctahedra, faces with six equivalent InSc12 cuboctahedra, and faces with eight equivalent NSc6 octahedra. N is bonded to six equivalent Sc atoms to form NSc6 octahedra that share corners with six equivalent NSc6 octahedra and faces with eight equivalent InSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3InN by Materials Project

Dy3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Dy–In bond lengths are 3.41 Å. Both Dy–N bond lengths are 2.41 Å. In is bonded to twelve equivalent Dy atoms to form InDy12 cuboctahedra that share corners with twelve equivalent InDy12 cuboctahedra, faces with six equivalent InDy12 cuboctahedra, and faces with eight equivalent NDy6 octahedra. N is bonded to six equivalent Dy atoms to form NDy6 octahedra that share corners with six equivalent NDy6 octahedra and faces with eight equivalent InDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3InN by Materials Project

Ho3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Ho–In bond lengths are 3.39 Å. Both Ho–N bond lengths are 2.39 Å. In is bonded to twelve equivalent Ho atoms to form InHo12 cuboctahedra that share corners with twelve equivalent InHo12 cuboctahedra, faces with six equivalent InHo12 cuboctahedra, and faces with eight equivalent NHo6 octahedra. N is bonded to six equivalent Ho atoms to form NHo6 octahedra that share corners with six equivalent NHo6 octahedra and faces with eight equivalent InHo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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