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At least 1,171 records · Page 65
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DOE OSTI2020

Materials Data on Sc2TcAu by Materials Project

Sc2TcAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Au1- atoms. All Sc–Tc bond lengths are 2.87 Å. All Sc–Au bond lengths are 2.87 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent Sc2+ atoms. Au1- is bonded in a body-centered cubic geometry to eight equivalent Sc2+ atoms.

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Materials Data on LiTcO3 by Materials Project

LiTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent O2- atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Li–O bond lengths are 2.73 Å. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Li1+ and two equivalent Tc5+ atoms.

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Materials Data on Mg3TcH7 by Materials Project

Mg3TcH7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six equivalent H+0.43- atoms. All Mg–H bond lengths are 2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four H+0.43- atoms. There are one shorter (1.92 Å) and three longer (2.22 Å) Mg–H bond lengths. Tc3- is bonded in an octahedral geometry to six equivalent H+0.43- atoms. All Tc–H bond lengths are 1.75 Å. There are two inequivalent H+0.43- sites. In the first H+0.43- site, H+0.43- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second H+0.43- site, H+0.43- is bonded in a distorted T-shaped geometry to two Mg2+ and one Tc3- atom.

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Materials Data on V2TcOs by Materials Project

V2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Os2- atoms. All V–Tc bond lengths are 2.62 Å. All V–Os bond lengths are 2.62 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent V+2.50+ atoms. Os2- is bonded in a body-centered cubic geometry to eight equivalent V+2.50+ atoms.

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Materials Data on Ti2TcOs by Materials Project

Ti2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Os2- atoms. All Ti–Tc bond lengths are 2.69 Å. All Ti–Os bond lengths are 2.69 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent Ti+2.50+ atoms. Os2- is bonded in a body-centered cubic geometry to eight equivalent Ti+2.50+ atoms.

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Materials Data on Ti2TcPt by Materials Project

Ti2TcPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Pt2- atoms. All Ti–Tc bond lengths are 2.71 Å. All Ti–Pt bond lengths are 2.71 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent Ti+2.50+ atoms. Pt2- is bonded in a body-centered cubic geometry to eight equivalent Ti+2.50+ atoms.

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Materials Data on TcOs3 by Materials Project

TcOs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc3- is bonded to twelve equivalent Os1+ atoms to form a mixture of face and corner-sharing TcOs12 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.76 Å) Tc–Os bond lengths. Os1+ is bonded in a see-saw-like geometry to four equivalent Tc3- atoms.

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Materials Data on TcF3 by Materials Project

TcF3 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of two TcF3 ribbons oriented in the (0, 1, 0) direction. Tc3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are two shorter (2.06 Å) and four longer (2.09 Å) Tc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two equivalent Tc3+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two equivalent Tc3+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to two equivalent Tc3+ atoms.

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Materials Data on TcAs3 by Materials Project

TcAs3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc1+ is bonded to twelve As+0.33- atoms to form distorted TcAs12 cuboctahedra that share corners with four equivalent TcAs12 cuboctahedra, corners with eight equivalent AsTc4As8 cuboctahedra, edges with eight equivalent TcAs12 cuboctahedra, faces with four equivalent TcAs12 cuboctahedra, and faces with six equivalent AsTc4As8 cuboctahedra. There are eight shorter (2.79 Å) and four longer (3.11 Å) Tc–As bond lengths. There are two inequivalent As+0.33- sites. In the first As+0.33- site, As+0.33- is bonded in a distorted body-centered cubic geometry to four equivalent Tc1+ and four equivalent As+0.33- atoms. All As–As bond lengths are 2.79 Å. In the second As+0.33- site, As+0.33- is bonded to four equivalent Tc1+ and eight equivalent As+0.33- atoms to form AsTc4As8 cuboctahedra that share corners with four equivalent AsTc4As8 cuboctahedra, corners with eight equivalent TcAs12 cuboctahedra, edges with eight equivalent AsTc4As8 cuboctahedra, faces with four equivalent AsTc4As8 cuboctahedra, and faces with six equivalent TcAs12 cuboctahedra.

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Materials Data on TcPt3 by Materials Project

TcPt3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc1- is bonded to twelve Pt+0.33+ atoms to form a mixture of edge, face, and corner-sharing TcPt12 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.80 Å) Tc–Pt bond lengths. There are two inequivalent Pt+0.33+ sites. In the first Pt+0.33+ site, Pt+0.33+ is bonded in a 4-coordinate geometry to four equivalent Tc1- atoms. In the second Pt+0.33+ site, Pt+0.33+ is bonded in a square co-planar geometry to four equivalent Tc1- atoms.

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Materials Data on KTcO3 by Materials Project

KTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All K–O bond lengths are 2.78 Å. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Tc5+ atoms.

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Materials Data on Rb3Tc by Materials Project

Rb3Tc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent Rb1+ and four equivalent Tc3- atoms to form a mixture of corner, edge, and face-sharing RbRb4Tc4 tetrahedra. All Rb–Rb bond lengths are 4.10 Å. All Rb–Tc bond lengths are 4.10 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Rb1+ atoms. Tc3- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

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Materials Data on NaTcO3 by Materials Project

NaTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Na–O bond lengths are 2.74 Å. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Tc5+ atoms.

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Materials Data on NpTcO3 by Materials Project

NpTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Np–O bond lengths are 2.81 Å. Tc3+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Tc3+ atoms.

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Materials Data on TcAg3 by Materials Project

TcAg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc3- is bonded to twelve Ag1+ atoms to form TcAg12 cuboctahedra that share corners with four equivalent TcAg12 cuboctahedra, corners with eight equivalent AgTc4Ag8 cuboctahedra, edges with eight equivalent TcAg12 cuboctahedra, edges with sixteen equivalent AgTc4Ag8 cuboctahedra, faces with four equivalent TcAg12 cuboctahedra, and faces with fourteen AgTc4Ag8 cuboctahedra. There are eight shorter (2.88 Å) and four longer (3.01 Å) Tc–Ag bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Tc3- and eight Ag1+ atoms to form AgTc4Ag8 cuboctahedra that share corners with twelve equivalent AgTc4Ag8 cuboctahedra, edges with eight equivalent TcAg12 cuboctahedra, edges with sixteen AgTc4Ag8 cuboctahedra, faces with four equivalent TcAg12 cuboctahedra, and faces with fourteen AgTc4Ag8 cuboctahedra. There are four shorter (2.88 Å) and four longer (3.01 Å) Ag–Ag bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Tc3- and eight equivalent Ag1+ atoms to form AgTc4Ag8 cuboctahedra that share corners with four equivalent AgTc4Ag8 cuboctahedra, corners with eight equivalent TcAg12 cuboctahedra, edges with twenty-four AgTc4Ag8 cuboctahedra, faces with six equivalent TcAg12 cuboctahedra, and faces with twelve AgTc4Ag8 cuboctahedra.

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Materials Data on LaTcN3 by Materials Project

LaTcN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.61–3.03 Å. Tc6+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Tc–N bond distances ranging from 1.85–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to two equivalent La3+, one Tc6+, and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tc6+, and one N3- atom. In the third N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°.

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Materials Data on SrTcN3 by Materials Project

SrTcN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.56–2.77 Å. Tc7+ is bonded to five N3- atoms to form distorted TcN5 trigonal bipyramids that share a cornercorner with one NSr2TcN tetrahedra, corners with two equivalent TcN5 trigonal bipyramids, and edges with two equivalent TcN5 trigonal bipyramids. There are a spread of Tc–N bond distances ranging from 1.77–2.06 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sr2+ and three equivalent Tc7+ atoms to form distorted NSrTc3 tetrahedra that share corners with seven NSrTc3 tetrahedra, corners with four equivalent NSr3Tc trigonal pyramids, edges with two equivalent NSrTc3 tetrahedra, and an edgeedge with one NSr3Tc trigonal pyramid. In the second N3- site, N3- is bonded to two equivalent Sr2+, one Tc7+, and one N3- atom to form distorted NSr2TcN tetrahedra that share corners with seven NSrTc3 tetrahedra, a cornercorner with one TcN5 trigonal bipyramid, corners with five equivalent NSr3Tc trigonal pyramids, and an edgeedge with one NSr3Tc trigonal pyramid. The N–N bond length is 1.28 Å. In the third N3- site, N3- is bonded to three equivalent Sr2+ and one Tc7+ atom to form distorted NSr3Tc trigonal pyramids that share corners with nine NSrTc3 tetrahedra, corners with two equivalent NSr3Tc trigonal pyramids, edges with two NSrTc3 tetrahedra, and edges with two equivalent NSr3Tc trigonal pyramids.

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Materials Data on SrTcN3 by Materials Project

SrTcN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Sr–N bond distances ranging from 2.64–3.07 Å. Tc7+ is bonded to four N3- atoms to form corner-sharing TcN4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.95 Å) Tc–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Sr2+, one Tc7+, and one N3- atom. The N–N bond length is 1.27 Å. In the second N3- site, N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Tc7+ atoms.

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