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At least 217 records · Page 12
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DOE OSTI2020

Materials Data on SrCuSeF by Materials Project

SrCuFSe 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 Se2- and four equivalent F1- atoms. All Sr–Se bond lengths are 3.26 Å. All Sr–F bond lengths are 2.50 Å. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.

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Materials Data on EuCuSF by Materials Project

EuCuSF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Eu–S bond lengths are 3.09 Å. All Eu–F bond lengths are 2.48 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 12-coordinate geometry to four equivalent Eu2+ and four equivalent Cu1+ atoms. F1- is bonded to four equivalent Eu2+ atoms to form a mixture of edge and corner-sharing FEu4 tetrahedra.

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Materials Data on EuCuSeF by Materials Project

EuCuSeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent F1- atoms. All Eu–Se bond lengths are 3.19 Å. All Eu–F bond lengths are 2.51 Å. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.53 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Eu2+ and four equivalent Cu1+ atoms. F1- is bonded to four equivalent Eu2+ atoms to form a mixture of corner and edge-sharing FEu4 tetrahedra.

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Materials Data on CePRuO by Materials Project

CeRuPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ce–P bond lengths are 3.27 Å. All Ce–O bond lengths are 2.35 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.33 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ru2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

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Materials Data on SmCuSeF by Materials Project

SmCuSeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent F1- atoms. All Sm–Se bond lengths are 2.95 Å. All Sm–F bond lengths are 2.51 Å. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.67 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Sm2+ and four equivalent Cu1+ atoms. F1- is bonded to four equivalent Sm2+ atoms to form a mixture of distorted edge and corner-sharing FSm4 tetrahedra.

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Materials Data on TiSi by Materials Project

TiSi is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.63–2.88 Å. Si4- is bonded to eight equivalent Ti4+ and four equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SiTi8Si4 cuboctahedra. All Si–Si bond lengths are 2.79 Å.

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Materials Data on CeZnSbO by Materials Project

CeZnSbO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All Ce–Sb bond lengths are 3.47 Å. All Ce–O bond lengths are 2.38 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

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Materials Data on CuBiSeO by Materials Project

BiCuSeO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiO sheet oriented in the (0, 0, 1) direction and one CuSe sheet oriented in the (0, 0, 1) direction. In the BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the CuSe sheet, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.

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Materials Data on K(BH)3 by Materials Project

K(BH)3 is Parent of FeAs superconductors-derived structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and eight potassium molecules.

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Materials Data on SrMnBi2 by Materials Project

SrMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to four Mn and eight Bi atoms to form distorted SrMn4Bi8 cuboctahedra that share corners with eight equivalent SrMn4Bi8 cuboctahedra, corners with eight MnSr4Bi4 tetrahedra, edges with four equivalent SrMn4Bi8 cuboctahedra, edges with four MnSr4Bi4 tetrahedra, and faces with five equivalent SrMn4Bi8 cuboctahedra. All Sr–Mn bond lengths are 3.74 Å. There are four shorter (3.52 Å) and four longer (3.57 Å) Sr–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to four Sr and four Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with eight SrMn4Bi8 cuboctahedra, edges with four SrMn4Bi8 cuboctahedra, edges with four equivalent MnSr4Bi4 tetrahedra, and faces with four equivalent MnSr4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Mn atoms. All Bi–Sr bond lengths are 3.52 Å. All Bi–Mn bond lengths are 2.85 Å.

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Materials Data on SrZnBi2 by Materials Project

SrZnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight equivalent SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five equivalent SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. In the third Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. All Zn–Bi bond lengths are 2.92 Å. In the second Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. All Zn–Bi bond lengths are 2.92 Å. In the third Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. Both Zn–Sr bond lengths are 3.73 Å. All Zn–Bi bond lengths are 2.92 Å. In the fourth Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. Both Zn–Sr bond lengths are 3.73 Å. All Zn–Bi bond lengths are 2.92 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Sr and four equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the seventh Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms.

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Materials Data on BaCdBi2 by Materials Project

BaCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing CdBi4 tetrahedra. All Cd–Bi bond lengths are 3.08 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. All Bi–Cd bond lengths are 3.08 Å.

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Materials Data on BaZnBi2 by Materials Project

BaZnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. Zn is bonded to four Bi atoms to form a mixture of edge and corner-sharing ZnBi4 tetrahedra. All Zn–Bi bond lengths are 2.90 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å. In the seventh Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the eighth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å.

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Materials Data on SmFePO by Materials Project

SmFePO 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 P3- and four equivalent O2- atoms. All Sm–P bond lengths are 3.27 Å. All Sm–O bond lengths are 2.29 Å. Fe2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.38 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Sm3+ and four equivalent Fe2+ atoms. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

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Materials Data on GdCuSeO by Materials Project

GdOCuSe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Gd–Se bond lengths are 3.24 Å. All Gd–O bond lengths are 2.29 Å. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Gd3+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

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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.

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Materials Data on EuCuSeO by Materials Project

EuCuOSe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuSe sheet oriented in the (0, 0, 1) direction and one EuO sheet oriented in the (0, 0, 1) direction. In the CuSe sheet, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the EuO sheet, Eu3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Eu–O bond lengths are 2.30 Å. O2- is bonded to four equivalent Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra.

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Materials Data on NdCuSO by Materials Project

(NdO)CuS is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuS sheet oriented in the (0, 0, 1) direction and one NdO sheet oriented in the (0, 0, 1) direction. In the CuS sheet, Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the NdO sheet, Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Nd–O bond lengths are 2.32 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.

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