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At least 937 records · Page 52
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DOE OSTI2020

Materials Data on K3Rh by Materials Project

K3Rh crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a linear geometry to two equivalent Rh atoms. Both K–Rh bond lengths are 3.14 Å. In the second K site, K is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms. There are two shorter (3.41 Å) and one longer (3.44 Å) K–Rh bond lengths. Rh is bonded in a body-centered cubic geometry to eight K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2O by Materials Project

Sm2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two equivalent O atoms. Both Sm–O bond lengths are 2.49 Å. In the second Sm site, Sm is bonded in a square co-planar geometry to four equivalent O atoms. All Sm–O bond lengths are 2.51 Å. O is bonded to six Sm atoms to form a mixture of edge and corner-sharing OSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Sm(AsO)2 by Materials Project

Sm(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Sm(AsO)2 clusters. Sm2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Sm–O bond lengths are 2.23 Å. As1+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.77 Å. O2- is bonded in a water-like geometry to one Sm2+ and one As1+ atom.

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DOE OSTI2020

Materials Data on Tm(AsO)2 by Materials Project

Tm(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Tm(AsO)2 clusters. Tm3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Tm–O bond lengths are 2.10 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.76 Å. O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one As+0.50+ atom.

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DOE OSTI2020

Materials Data on Cu2S by Materials Project

Cu2S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.15 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.15 Å. S2- is bonded to four Cu1+ atoms to form distorted corner-sharing SCu4 trigonal pyramids.

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DOE OSTI2020

Materials Data on Sc(AsO)2 by Materials Project

Sc(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Sc(AsO)2 clusters. Sc2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Sc–O bond lengths are 1.96 Å. As1+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.78 Å. O2- is bonded in a distorted linear geometry to one Sc2+ and one As1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ti2Fe22N by Materials Project

Y2Ti2Fe22N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Y–Ti bond length is 3.20 Å. There are a spread of Y–Fe bond distances ranging from 3.08–3.34 Å. Both Y–N bond lengths are 2.39 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Y–Ti bond length is 3.18 Å. There are a spread of Y–Fe bond distances ranging from 2.98–3.29 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.91 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.91 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. The Fe–N bond length is 1.91 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Ti, and eight Fe atoms. There are four shorter (2.46 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.67 Å. The Fe–N bond length is 1.92 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–N bond length is 1.92 Å. In the eighth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY2TiFe9 cuboctahedra, edges with six FeY2Fe10 cuboctahedra, and faces with eight FeY2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the ninth Fe site, Fe is bonded to two Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one NY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with six FeY2TiFe9 cuboctahedra, and a faceface with one NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.64 Å. In the tenth Fe site, Fe is bonded to two Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one NY2Fe4 octahedra, edges with four FeY2TiFe9 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and a faceface with one NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the eleventh Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form distorted FeY2TiFe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four FeY2TiFe9 cuboctahedra, faces with six FeY2TiFe9 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.63 Å. In the twelfth Fe site, Fe is bonded to two equivalent Y, one Ti, and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Y, one Ti, and eleven Fe atoms. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight FeY2TiFe9 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight FeY2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

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Materials Data on K2O by Materials Project

K2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.56 Å. In the second K1+ site, K1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.86 Å. O2- is bonded to six K1+ atoms to form a mixture of edge and corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(GeO)2 by Materials Project

Th(GeO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Th(GeO)2 clusters. Th is bonded in a linear geometry to two equivalent O atoms. Both Th–O bond lengths are 2.14 Å. Ge is bonded in a distorted single-bond geometry to one O atom. The Ge–O bond length is 1.82 Å. O is bonded in a bent 150 degrees geometry to one Th and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pd13S7 by Materials Project

Pd13Cu3S7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two S atoms. There are one shorter (2.28 Å) and one longer (2.37 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Pd–S bond lengths. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Pd–S bond lengths. In the fourth Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent S atoms. All Pd–S bond lengths are 2.45 Å. Cu is bonded in a 3-coordinate geometry to three Pd and three S atoms. All Cu–S bond lengths are 2.44 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Pd atoms to form distorted corner-sharing SPd4 trigonal pyramids. In the second S site, S is bonded to three equivalent Pd and three equivalent Cu atoms to form distorted SCu3Pd3 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three equivalent SCu2Pd4 pentagonal pyramids. In the third S site, S is bonded to four Pd and two equivalent Cu atoms to form distorted SCu2Pd4 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three SCu3Pd3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Mn12Zn4CN3 by Materials Project

Mn12Zn4CN3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to four equivalent Zn, one C, and one N atom. All Mn–Zn bond lengths are 2.73 Å. The Mn–C bond length is 1.92 Å. The Mn–N bond length is 1.90 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two N atoms. All Mn–Zn bond lengths are 2.73 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–N bond length. In the third Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Mn–Zn bond lengths are 2.70 Å. Both Mn–C bond lengths are 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four Zn and two equivalent N atoms. There are two shorter (2.70 Å) and two longer (2.73 Å) Mn–Zn bond lengths. Both Mn–N bond lengths are 1.93 Å. In the fifth Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Mn–Zn bond lengths are 2.71 Å. Both Mn–N bond lengths are 1.93 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, faces with four equivalent CMn6 octahedra, and faces with four equivalent NMn6 octahedra. In the second Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, and faces with eight NMn6 octahedra. C is bonded to six Mn atoms to form CMn6 octahedra that share corners with two equivalent NMn6 octahedra, corners with four equivalent CMn6 octahedra, and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N sites. In the first N site, N is bonded to six Mn atoms to form NMn6 octahedra that share a cornercorner with one CMn6 octahedra, corners with five NMn6 octahedra, and faces with eight ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six NMn6 octahedra and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Mn7SnN2 by Materials Project

Mn7SnN2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Mn–Sn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.96 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Mn and two equivalent N atoms. All Mn–Mn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.90 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Mn, two equivalent Sn, and two equivalent N atoms. Both Mn–Mn bond lengths are 2.73 Å. Both Mn–Sn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.92 Å. In the fourth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with four equivalent MnMn12 cuboctahedra, corners with eight equivalent SnMn12 cuboctahedra, faces with two equivalent SnMn12 cuboctahedra, faces with four equivalent MnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. Sn is bonded to twelve Mn atoms to form SnMn12 cuboctahedra that share corners with four equivalent SnMn12 cuboctahedra, corners with eight equivalent MnMn12 cuboctahedra, faces with two equivalent MnMn12 cuboctahedra, faces with four equivalent SnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra, faces with four equivalent MnMn12 cuboctahedra, and faces with four equivalent SnMn12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgO2 by Materials Project

HgO2 is Indium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two mercury hydroxide molecules. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.15 Å. O is bonded in a 1-coordinate geometry to one Hg atom.

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Materials Data on Tb(PO)2 by Materials Project

Tb(PO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Tb(PO)2 clusters. Tb3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Tb–O bond lengths are 2.24 Å. P+0.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.58 Å. O2- is bonded in a water-like geometry to one Tb3+ and one P+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Rh by Materials Project

K3Rh crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a linear geometry to two equivalent Rh atoms. Both K–Rh bond lengths are 3.16 Å. In the second K site, K is bonded in a distorted trigonal non-coplanar geometry to three equivalent Rh atoms. There are one shorter (3.34 Å) and two longer (3.39 Å) K–Rh bond lengths. Rh is bonded in a body-centered cubic geometry to eight K atoms.

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DOE OSTI2020

Materials Data on Th(SiO)2 by Materials Project

Th(SiO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Th(SiO)2 clusters. Th4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Th–O bond lengths are 2.14 Å. Si is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. O2- is bonded in a water-like geometry to one Th4+ and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(BO)2 by Materials Project

Ta(BO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Ta(BO)2 clusters. Ta4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ta–O bond lengths are 1.96 Å. B is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.31 Å. O2- is bonded in a bent 150 degrees geometry to one Ta4+ and one B atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ho(AsO)2 by Materials Project

Ho(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Ho(AsO)2 clusters. Ho3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ho–O bond lengths are 2.11 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.78 Å. O2- is bonded in a distorted linear geometry to one Ho3+ and one As+0.50+ atom.

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