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At least 415 records · Page 23
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DOE OSTI2020

Materials Data on LiCa2FeN2 by Materials Project

LiCa2FeN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 1.95 Å. Ca is bonded to four equivalent N atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.53 Å. Fe is bonded in a linear geometry to two equivalent N atoms. Both Fe–N bond lengths are 1.83 Å. N is bonded to one Li, four equivalent Ca, and one Fe atom to form a mixture of edge and corner-sharing NLiCa4Fe octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YVFe11H by Materials Project

YVFe11H crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a distorted linear geometry to one V, ten Fe, and two equivalent H atoms. The Y–V bond length is 3.17 Å. There are a spread of Y–Fe bond distances ranging from 3.04–3.24 Å. Both Y–H bond lengths are 2.36 Å. V is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.26–2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are four shorter (2.43 Å) and two longer (2.59 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.92 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent V, six Fe, and one H atom. There are four shorter (2.42 Å) and two longer (2.60 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one V, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one V, and nine Fe atoms to form distorted FeY2VFe9 cuboctahedra that share corners with ten equivalent FeY2VFe9 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, edges with four equivalent FeY2VFe9 cuboctahedra, faces with six equivalent FeY2VFe9 cuboctahedra, and faces with two equivalent HY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one V and eight Fe atoms. All Fe–Fe bond lengths are 2.88 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent V, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å. H is bonded to two equivalent Y and four Fe atoms to form HY2Fe4 octahedra that share corners with eight equivalent FeY2VFe9 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, and faces with eight equivalent FeY2VFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPO by Materials Project

NaPO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a distorted linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.44 Å. P is bonded in a distorted square co-planar geometry to four equivalent O atoms. There are two shorter (2.16 Å) and two longer (2.19 Å) P–O bond lengths. O is bonded to two equivalent Na and four equivalent P atoms to form a mixture of corner and edge-sharing ONa2P4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2F5 by Materials Project

LiFe2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.49 Å. Fe2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.99–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2HC3 by Materials Project

LiCa2C3H crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to four equivalent C2- and two equivalent H1+ atoms. All Li–C bond lengths are 2.64 Å. Both Li–H bond lengths are 1.89 Å. Ca2+ is bonded in a 6-coordinate geometry to four C2- and two equivalent H1+ atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Ca–C bond lengths. Both Ca–H bond lengths are 2.50 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Ca2+, and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded to four equivalent Ca2+ and two equivalent C2- atoms to form CCa4C2 octahedra that share corners with eight equivalent HLi2Ca4 octahedra and edges with two equivalent CCa4C2 octahedra. The corner-sharing octahedral tilt angles are 80°. H1+ is bonded to two equivalent Li1+ and four equivalent Ca2+ atoms to form HLi2Ca4 octahedra that share corners with six equivalent HLi2Ca4 octahedra and corners with eight equivalent CCa4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCr2Si2C by Materials Project

ErCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Er–Si bond lengths are 3.04 Å. Both Er–C bond lengths are 2.60 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.43 Å. Both Cr–C bond lengths are 1.98 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.39 Å. C4- is bonded to two equivalent Er3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CEr2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCr2Si2C by Materials Project

TbCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Tb–Si bond lengths are 3.05 Å. Both Tb–C bond lengths are 2.63 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.44 Å. Both Cr–C bond lengths are 1.98 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å. C4- is bonded to two equivalent Tb3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CTb2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgNCl by Materials Project

HgNCl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to two equivalent N1- and four equivalent Cl1- atoms. Both Hg–N bond lengths are 2.08 Å. All Hg–Cl bond lengths are 3.09 Å. N1- is bonded in a bent 120 degrees geometry to two equivalent Hg2+ and four equivalent Cl1- atoms. There are two shorter (3.05 Å) and two longer (3.14 Å) N–Cl bond lengths. Cl1- is bonded in a 8-coordinate geometry to four equivalent Hg2+ and four equivalent N1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeSiNi2 by Materials Project

BeNi2Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be2+ is bonded in a distorted linear geometry to two equivalent Si4- atoms. Both Be–Si bond lengths are 2.65 Å. Ni1+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.37 Å. Si4- is bonded in a 10-coordinate geometry to two equivalent Be2+ and eight equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2O2F3 by Materials Project

LiV2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 2.64 Å. There are two shorter (1.78 Å) and two longer (2.44 Å) Li–F bond lengths. V3+ is bonded to three equivalent O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.95–2.03 Å. There are a spread of V–F bond distances ranging from 2.03–2.12 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and three equivalent V3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form distorted corner-sharing FLi2V2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaPtO2 by Materials Project

PtGaO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 2.05 Å. Ga2+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 1.99 Å. O2- is bonded to one Pt2+ and three equivalent Ga2+ atoms to form a mixture of distorted edge and corner-sharing OGa3Pt trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu12PdN4 by Materials Project

PdCu12N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.65 Å. Both Pd–N bond lengths are 1.97 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.72 Å. There is one shorter (1.82 Å) and one longer (1.91 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and eight Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded in a square co-planar geometry to four equivalent Cu atoms. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BrO by Materials Project

Li2OBr crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a distorted linear geometry to two equivalent O and four equivalent Br atoms. Both Li–O bond lengths are 2.01 Å. All Li–Br bond lengths are 2.80 Å. O is bonded in a square co-planar geometry to four equivalent Li atoms. Br is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTiFe11C by Materials Project

LuTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Lu is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Lu–Ti bond length is 3.17 Å. There are a spread of Lu–Fe bond distances ranging from 3.05–3.29 Å. Both Lu–C bond lengths are 2.40 Å. Ti is bonded in a 1-coordinate geometry to one Lu and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.92 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.45 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.47 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. The Fe–C bond length is 1.88 Å. In the fourth Fe site, Fe is bonded to two equivalent Lu, one Ti, and nine Fe atoms to form distorted FeLu2TiFe9 cuboctahedra that share corners with ten equivalent FeLu2TiFe9 cuboctahedra, corners with two equivalent CLu2Fe4 octahedra, edges with four equivalent FeLu2TiFe9 cuboctahedra, faces with six equivalent FeLu2TiFe9 cuboctahedra, and faces with two equivalent CLu2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.62 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.96 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Lu, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. C is bonded to two equivalent Lu and four Fe atoms to form CLu2Fe4 octahedra that share corners with eight equivalent FeLu2TiFe9 cuboctahedra, corners with two equivalent CLu2Fe4 octahedra, and faces with eight equivalent FeLu2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAgO2 by Materials Project

AgCoO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.75 Å. Ag1+ is bonded to six equivalent O2- atoms to form edge-sharing AgO6 octahedra. All Ag–O bond lengths are 2.28 Å. O2- is bonded to one Co3+ and three equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing OCoAg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2O2F3 by Materials Project

LiFe2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 2.60 Å. There are two shorter (1.80 Å) and two longer (2.44 Å) Li–F bond lengths. Fe3+ is bonded to three equivalent O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Fe3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl2BRu2 by Materials Project

CeRu2Al2B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted linear geometry to two equivalent B atoms. Both Ce–B bond lengths are 2.79 Å. Ru is bonded to four equivalent Al and two equivalent B atoms to form a mixture of edge, corner, and face-sharing RuAl4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–Al bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.10 Å. Al is bonded in a 4-coordinate geometry to four equivalent Ru atoms. B is bonded to two equivalent Ce and four equivalent Ru atoms to form corner-sharing BCe2Ru4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPO by Materials Project

NaPO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a distorted linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.31 Å. P is bonded in a linear geometry to two equivalent O atoms. Both P–O bond lengths are 1.83 Å. O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent P atoms.

36 MATERIALS SCIENCE↗