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At least 1,261 records · Page 70

Materials Data on LiYbF2 by Materials Project

LiYbF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. All Li–F bond lengths are 2.47 Å. Yb is bonded to six equivalent F atoms to form distorted edge-sharing YbF6 octahedra. There are four shorter (2.29 Å) and two longer (2.33 Å) Yb–F bond lengths. F is bonded to two equivalent Li and three equivalent Yb atoms to form a mixture of distorted edge and corner-sharing FLi2Yb3 trigonal bipyramids.

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Materials Data on YCoC by Materials Project

YCoC crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Y3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.52 Å. Co1+ is bonded in a linear geometry to two equivalent C4- atoms. Both Co–C bond lengths are 1.81 Å. C4- is bonded to four equivalent Y3+ and two equivalent Co1+ atoms to form a mixture of edge and corner-sharing CY4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on LiTmF2 by Materials Project

LiTmF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. All Li–F bond lengths are 2.45 Å. Tm is bonded to six equivalent F atoms to form distorted edge-sharing TmF6 octahedra. There are two shorter (2.32 Å) and four longer (2.35 Å) Tm–F bond lengths. F is bonded to two equivalent Li and three equivalent Tm atoms to form a mixture of distorted edge and corner-sharing FLi2Tm3 trigonal bipyramids.

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Materials Data on Nd2Fe15Co2H3 by Materials Project

Nd2Fe15Co2H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a distorted trigonal planar geometry to three equivalent Fe, one Co, and three equivalent H atoms. All Nd–Fe bond lengths are 3.31 Å. The Nd–Co bond length is 3.08 Å. All Nd–H bond lengths are 2.49 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Co atoms to form FeNd2Fe8Co2 cuboctahedra that share corners with four equivalent FeNd2Fe8Co2 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, faces with four equivalent FeNd2Fe8Co2 cuboctahedra, and faces with four equivalent HNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.42 Å) and four longer (2.47 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, two equivalent Co, and one H atom. Both Fe–Co bond lengths are 2.70 Å. The Fe–H bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, one Co, and one H atom. The Fe–Co bond length is 2.64 Å. The Fe–H bond length is 1.93 Å. Co is bonded in a 2-coordinate geometry to one Nd, twelve Fe, and one Co atom. The Co–Co bond length is 2.31 Å. H is bonded to two equivalent Nd and four Fe atoms to form HNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe8Co2 cuboctahedra, corners with four equivalent HNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on Sm2Ga2(Fe5C)3 by Materials Project

Sm2Ga2(Fe5C)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to three equivalent Fe, one Ga, and three equivalent C atoms. All Sm–Fe bond lengths are 3.41 Å. The Sm–Ga bond length is 3.10 Å. All Sm–C bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with four equivalent FeSm2Ga2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with four equivalent FeSm2Ga2Fe8 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.47 Å) and four longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, two equivalent Ga, and one C atom. Both Fe–Ga bond lengths are 2.81 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, one Ga, and one C atom. The Fe–Ga bond length is 2.66 Å. The Fe–C bond length is 1.93 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent FeSm2Ga2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, and faces with four equivalent FeSm2Ga2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

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Materials Data on NiBrO by Materials Project

NiOBr crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ni3+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Ni–O bond lengths are 2.01 Å. Both Ni–Br bond lengths are 3.00 Å. O2- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms. Br1- is bonded in a 6-coordinate geometry to two equivalent Ni3+ and four equivalent Br1- atoms. There are two shorter (2.79 Å) and two longer (2.90 Å) Br–Br bond lengths.

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Materials Data on YUCo10 by Materials Project

UYCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of U–Co bond distances ranging from 2.63–3.14 Å. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.14 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one U, two equivalent Y, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.77 Å. In the second Co site, Co is bonded to two equivalent U, one Y, and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYU2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.57 Å. In the third Co site, Co is bonded to four equivalent U and eight Co atoms to form CoU4Co8 cuboctahedra that share corners with twenty-four CoY2U2Co8 cuboctahedra, edges with ten CoY2U2Co8 cuboctahedra, and faces with fourteen CoYU2Co9 cuboctahedra. All Co–Co bond lengths are 2.41 Å. In the fourth Co site, Co is bonded to four equivalent Y and eight Co atoms to form CoY4Co8 cuboctahedra that share corners with sixteen CoY2U2Co8 cuboctahedra, edges with ten CoY2U2Co8 cuboctahedra, and faces with eighteen CoYU2Co9 cuboctahedra. All Co–Co bond lengths are 2.42 Å. In the fifth Co site, Co is bonded to two equivalent U, two equivalent Y, and eight Co atoms to form CoY2U2Co8 cuboctahedra that share corners with twenty CoYU2Co9 cuboctahedra, edges with ten CoY2U2Co8 cuboctahedra, and faces with sixteen CoYU2Co9 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.45 Å) Co–Co bond lengths.

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Materials Data on SmO3 by Materials Project

SmO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.37 Å) and six longer (2.47 Å) Sm–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Sm atoms.

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Materials Data on TbO3 by Materials Project

TbO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.32 Å) and six longer (2.42 Å) Tb–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Tb atoms.

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Materials Data on ErO3 by Materials Project

ErO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.29 Å) and six longer (2.38 Å) Er–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Er atoms.

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Materials Data on HoO3 by Materials Project

HoO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.30 Å) and six longer (2.40 Å) Ho–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Ho atoms.

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Materials Data on TmO3 by Materials Project

TmO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.27 Å) and six longer (2.37 Å) Tm–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Tm atoms.

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Materials Data on YO3 by Materials Project

YO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.30 Å) and six longer (2.41 Å) Y–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms.

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Materials Data on NdO3 by Materials Project

NdO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.41 Å) and six longer (2.51 Å) Nd–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Nd atoms.

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Materials Data on LiCr2P3O10 by Materials Project

LiCr2P3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.21 Å) Li–O bond lengths. Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.64 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

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Materials Data on Li(BiO2)2 by Materials Project

Li(BiO2)2 is Ilmenite-like structured and crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. Bi+3.50+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.49 Å. O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Bi+3.50+ atoms.

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Materials Data on KTi3Si2P6O25 by Materials Project

KTi3P6Si2O25 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 3.13 Å. There are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 1.97 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti+3.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.

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Materials Data on CaTi8Mn(PO4)12 by Materials Project

CaTi8Mn(PO4)12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.41 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.05 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.05 Å) Ti–O bond length. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one P5+ atom.

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