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At least 775 records · Page 43
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DOE OSTI2020

Materials Data on K(IrO2)4 by Materials Project

K(IrO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) K–O bond lengths. There are two inequivalent Ir+3.75+ sites. In the first Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ir–O bond distances ranging from 1.97–2.08 Å. In the second Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ir–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three equivalent Ir+3.75+ atoms to form a mixture of distorted edge and corner-sharing OKIr3 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.75+ atoms. In the fourth O2- site, O2- is bonded to one K1+ and three equivalent Ir+3.75+ atoms to form a mixture of distorted edge and corner-sharing OKIr3 tetrahedra.

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Materials Data on BN by Materials Project

BN crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.43 Å) and one longer (1.54 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.44 Å) and one longer (1.48 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.44 Å) and one longer (1.52 Å) B–N bond length. In the fourth B3+ site, B3+ is bonded to four N3- atoms to form corner-sharing BN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.53–1.57 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four B3+ atoms to form corner-sharing NB4 tetrahedra. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms.

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Materials Data on BN by Materials Project

BN is Boron Nitride-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.45 Å) and one longer (1.47 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms.

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Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. All Li–F bond lengths are 1.84 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. All Li–F bond lengths are 1.84 Å. Mn2+ is bonded to six F1- atoms to form edge-sharing MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.

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Materials Data on Li2FeF4 by Materials Project

Li2FeF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Li–F bond length. Fe2+ is bonded to six F1- atoms to form edge-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms.

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Materials Data on BN by Materials Project

BN crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.39 Å) and two longer (1.50 Å) B–N bond length. In the second B3+ site, B3+ is bonded to four N3- atoms to form corner-sharing BN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.49–1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four B3+ atoms to form corner-sharing NB4 tetrahedra. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms.

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Materials Data on LiAuC2 by Materials Project

LiAuC2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent C atoms. All Li–C bond lengths are 2.32 Å. Au1- is bonded in a linear geometry to two equivalent C atoms. Both Au–C bond lengths are 2.00 Å. C is bonded in a 1-coordinate geometry to three equivalent Li1+, one Au1-, and one C atom. The C–C bond length is 1.25 Å.

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Materials Data on Cs2PdC2 by Materials Project

Cs2PdC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. All Cs–C bond lengths are 3.36 Å. Pd2+ is bonded in a linear geometry to two equivalent C2- atoms. Both Pd–C bond lengths are 2.02 Å. C2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Pd2+, and one C2- atom. The C–C bond length is 1.27 Å.

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Materials Data on NbSiGe by Materials Project

NbGeSi crystallizes in the trigonal P3_212 space group. The structure is three-dimensional. Nb2+ is bonded in a distorted pentagonal planar geometry to five equivalent Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.66–2.86 Å. Ge2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.63–2.88 Å. Si4- is bonded in a 10-coordinate geometry to five equivalent Nb2+ and five equivalent Ge2+ atoms.

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Materials Data on P2Pd2O7 by Materials Project

Pd2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pd2+ and one P5+ atom.

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Materials Data on LiBiP2O7 by Materials Project

LiBiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.27 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.52 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 three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–72°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–69°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

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Materials Data on Be3Bi(RhO2)9 by Materials Project

Be3Bi(RhO2)9 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.55 Å. There are three inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Rh–O bond distances ranging from 2.03–2.12 Å. In the third Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Rh–O bond distances ranging from 2.04–2.13 Å. Bi3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the second O2- site, O2- is bonded to three Rh3+ and one Bi3+ atom to form distorted corner-sharing OBiRh3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms.

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Materials Data on NdSmFe17N3 by Materials Project

SmNdFe17N3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.11 Å) and three longer (3.35 Å) Sm–Fe bond lengths. All Sm–N bond lengths are 2.50 Å. Nd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.35 Å) Nd–Fe bond lengths. All Nd–N bond lengths are 2.54 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.67 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are two shorter (2.45 Å) and two longer (2.73 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded to one Sm, one Nd, and ten Fe atoms to form distorted FeNdSmFe10 cuboctahedra that share corners with four equivalent FeNdSmFe10 cuboctahedra, corners with two equivalent NNdSmFe4 octahedra, faces with four equivalent FeNdSmFe10 cuboctahedra, and faces with four equivalent NNdSmFe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.67 Å) and one longer (2.68 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. N is bonded to one Sm, one Nd, and four Fe atoms to form NNdSmFe4 octahedra that share corners with two equivalent FeNdSmFe10 cuboctahedra, corners with four equivalent NNdSmFe4 octahedra, and faces with four equivalent FeNdSmFe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on Si(AgP)2 by Materials Project

Si(AgP)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent P1+ atoms. There are one shorter (2.53 Å) and two longer (2.56 Å) Ag–P bond lengths. Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.26 Å. P1+ is bonded in a 2-coordinate geometry to three equivalent Ag1+ and two equivalent Si4- atoms.

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Materials Data on TbVO2 by Materials Project

TbVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. There are two shorter (2.27 Å) and four longer (2.46 Å) Tb–O bond lengths. V is bonded in a linear geometry to two equivalent O atoms. Both V–O bond lengths are 1.88 Å. O is bonded to three equivalent Tb and one V atom to form a mixture of distorted corner and edge-sharing OTb3V tetrahedra.

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Materials Data on In3As by Materials Project

In3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In1+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All In–As bond lengths are 3.30 Å. As3- is bonded to twelve equivalent In1+ atoms to form a mixture of face and corner-sharing AsIn12 cuboctahedra.

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Materials Data on Ga3Bi by Materials Project

Ga3Bi is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded in a square co-planar geometry to four equivalent Bi atoms. All Ga–Bi bond lengths are 3.20 Å. Bi is bonded to twelve equivalent Ga atoms to form a mixture of face and corner-sharing BiGa12 cuboctahedra.

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Materials Data on Cu3As by Materials Project

Cu3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Cu–As bond lengths are 2.64 Å. As3- is bonded to twelve equivalent Cu1+ atoms to form a mixture of corner and face-sharing AsCu12 cuboctahedra.

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