cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317432
title: Materials Data on TlCdSe2 by Materials Project

description: CdTlSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Se+1.50- atoms to form CdSe6 octahedra that share corners with twelve equivalent TlSe6 octahedra, edges with six equivalent CdSe6 octahedra, and faces with two equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cd–Se bond lengths are 2.87 Å. Tl1+ is bonded to six equivalent Se+1.50- atoms to form TlSe6 octahedra that share corners with twelve equivalent CdSe6 octahedra, edges with six equivalent TlSe6 octahedra, and faces with two equivalent CdSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Tl–Se bond lengths are 3.09 Å. Se+1.50- is bonded in a 6-coordinate geometry to three equivalent Cd2+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1317433
title: Materials Data on TiRu3 by Materials Project

description: TiRu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Ru atoms to form TiRu12 cuboctahedra that share corners with twelve equivalent TiRu12 cuboctahedra, edges with twenty-four equivalent RuTi4Ru8 cuboctahedra, faces with six equivalent TiRu12 cuboctahedra, and faces with twelve equivalent RuTi4Ru8 cuboctahedra. All Ti–Ru bond lengths are 2.73 Å. Ru is bonded to four equivalent Ti and eight equivalent Ru atoms to form distorted RuTi4Ru8 cuboctahedra that share corners with twelve equivalent RuTi4Ru8 cuboctahedra, edges with eight equivalent TiRu12 cuboctahedra, edges with sixteen equivalent RuTi4Ru8 cuboctahedra, faces with four equivalent TiRu12 cuboctahedra, and faces with fourteen equivalent RuTi4Ru8 cuboctahedra. All Ru–Ru bond lengths are 2.73 Å.
DOI: 10.17188/1317434
title: Materials Data on TiPt by Materials Project

description: PtTi is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms. There are a spread of Ti–Pt bond distances ranging from 2.76–2.86 Å. Pt2- is bonded in a 12-coordinate geometry to eight equivalent Ti2+ atoms.
DOI: 10.17188/1317435
title: Materials Data on TiGaFeCo by Materials Project

description: CoFeTiGa is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Ga atoms. All Ti–Fe bond lengths are 2.52 Å. All Ti–Co bond lengths are 2.52 Å. All Ti–Ga bond lengths are 2.91 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.52 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ga atoms. All Co–Ga bond lengths are 2.52 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Ti, four equivalent Fe, and four equivalent Co atoms.
DOI: 10.17188/1317436
title: Materials Data on TiInFe2 by Materials Project

description: Fe2TiIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent In atoms. All Ti–Fe bond lengths are 2.64 Å. All Ti–In bond lengths are 3.04 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Fe–In bond lengths are 2.64 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Fe atoms.
DOI: 10.17188/1317437
title: Materials Data on TiMo by Materials Project

description: TiMo crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two TiMo ribbons oriented in the (0, 1, 0) direction. Ti is bonded in a distorted T-shaped geometry to three equivalent Mo atoms. There are one shorter (2.59 Å) and two longer (2.62 Å) Ti–Mo bond lengths. Mo is bonded in a distorted T-shaped geometry to three equivalent Ti atoms.
DOI: 10.17188/1317438
title: Materials Data on TiH by Materials Project

description: TiH is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to six equivalent H atoms to form a mixture of edge, face, and corner-sharing TiH6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–H bond lengths are 2.12 Å. H is bonded to six equivalent Ti atoms to form a mixture of distorted edge and corner-sharing HTi6 pentagonal pyramids.
DOI: 10.17188/1317439
title: Materials Data on TiFe2Sb by Materials Project

description: Fe2TiSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Sb atoms. All Ti–Fe bond lengths are 2.62 Å. All Ti–Sb bond lengths are 3.02 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.62 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Fe atoms.
DOI: 10.17188/1317440
title: Materials Data on TiFeCoSi by Materials Project

description: CoFeTiSi is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Si atoms. All Ti–Fe bond lengths are 2.48 Å. All Ti–Co bond lengths are 2.48 Å. All Ti–Si bond lengths are 2.86 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Si atoms. All Fe–Si bond lengths are 2.48 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Si atoms. All Co–Si bond lengths are 2.48 Å. Si is bonded in a 8-coordinate geometry to six equivalent Ti, four equivalent Fe, and four equivalent Co atoms.
DOI: 10.17188/1317441
title: Materials Data on TiAu by Materials Project

description: TiAu is gamma CuTi structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two TiAu sheets oriented in the (0, 0, 1) direction. Ti is bonded in a 10-coordinate geometry to four equivalent Au atoms. All Ti–Au bond lengths are 2.74 Å. Au is bonded in a 10-coordinate geometry to four equivalent Ti atoms.
DOI: 10.17188/1317442
title: Materials Data on TiFeCoSb by Materials Project

description: CoFeTiSb is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Sb atoms. All Ti–Fe bond lengths are 2.63 Å. All Ti–Co bond lengths are 2.63 Å. All Ti–Sb bond lengths are 3.04 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.63 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Co–Sb bond lengths are 2.63 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Ti, four equivalent Fe, and four equivalent Co atoms.
DOI: 10.17188/1317443
title: Materials Data on TiFeCoAs by Materials Project

description: CoFeTiAs is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All Ti–Fe bond lengths are 2.53 Å. All Ti–Co bond lengths are 2.53 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent As atoms. All Fe–As bond lengths are 2.53 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent As atoms. All Co–As bond lengths are 2.53 Å. As is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.
DOI: 10.17188/1317444
title: Materials Data on Ti3In by Materials Project

description: Ti3In is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Ti–Ti bond lengths are 2.88 Å. All Ti–In bond lengths are 2.88 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent In atoms. All Ti–In bond lengths are 3.32 Å. In is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.
DOI: 10.17188/1317445
title: Materials Data on TiAlFeCo by Materials Project

description: CoFeTiAl is Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All Ti–Fe bond lengths are 2.52 Å. All Ti–Co bond lengths are 2.52 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Fe–Al bond lengths are 2.52 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Co–Al bond lengths are 2.52 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.
DOI: 10.17188/1317446
title: Materials Data on TiAl3 by Materials Project

description: Al3Ti is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Al atoms to form TiAl12 cuboctahedra that share corners with twelve equivalent TiAl12 cuboctahedra, edges with twenty-four equivalent AlTi4Al8 cuboctahedra, faces with six equivalent TiAl12 cuboctahedra, and faces with twelve equivalent AlTi4Al8 cuboctahedra. All Ti–Al bond lengths are 2.81 Å. Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTi4Al8 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with fourteen equivalent AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.81 Å.
DOI: 10.17188/1317447
title: Materials Data on Ti3Sn by Materials Project

description: Ti3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing TiTi4Sn4 tetrahedra. All Ti–Ti bond lengths are 2.86 Å. All Ti–Sn bond lengths are 2.86 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Sn atoms. All Ti–Sn bond lengths are 3.31 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.
DOI: 10.17188/1317448
title: Materials Data on TiAu by Materials Project

description: TiAu is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Au atoms. There are a spread of Ti–Au bond distances ranging from 2.84–2.92 Å. Au is bonded in a 8-coordinate geometry to eight equivalent Ti atoms.
DOI: 10.17188/1317449
title: Materials Data on Ti3Si by Materials Project

description: Ti3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Si atoms. All Ti–Ti bond lengths are 2.72 Å. All Ti–Si bond lengths are 2.72 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Si atoms. All Ti–Si bond lengths are 3.14 Å. Si is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.
DOI: 10.17188/1317450
title: Materials Data on Ti3Ge by Materials Project

description: GeTi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing TiTi4Ge4 tetrahedra. All Ti–Ti bond lengths are 2.75 Å. All Ti–Ge bond lengths are 2.75 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Ge atoms. All Ti–Ge bond lengths are 3.18 Å. Ge is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.
DOI: 10.17188/1317451
title: Materials Data on Ti3Ga by Materials Project

description: Ti3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ga atoms. All Ti–Ti bond lengths are 2.77 Å. All Ti–Ga bond lengths are 2.77 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Ga atoms. All Ti–Ga bond lengths are 3.20 Å. Ga is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.
DOI: 10.17188/1317452
title: Materials Data on TiFe2As by Materials Project

description: Fe2TiAs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent As atoms. All Ti–Fe bond lengths are 2.51 Å. All Ti–As bond lengths are 2.90 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent As atoms. All Fe–As bond lengths are 2.51 Å. As is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Fe atoms.
DOI: 10.17188/1317453
title: Materials Data on Ti3Al by Materials Project

description: Ti3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ti–Ti bond lengths are 2.80 Å. All Ti–Al bond lengths are 2.80 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Al atoms. All Ti–Al bond lengths are 3.23 Å. Al is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.
DOI: 10.17188/1317454
title: Materials Data on Ti2InCo by Materials Project

description: Ti2CoIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, six equivalent Co, and four equivalent In atoms. All Ti–Ti bond lengths are 2.75 Å. All Ti–Co bond lengths are 3.18 Å. All Ti–In bond lengths are 2.75 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Co, and six equivalent In atoms. All Ti–Co bond lengths are 2.75 Å. All Ti–In bond lengths are 3.18 Å. Co is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent In atoms. All Co–In bond lengths are 2.75 Å. In is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Co atoms.
DOI: 10.17188/1317455
title: Materials Data on Ti2MnSi by Materials Project

description: Ti2MnSi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti and four equivalent Si atoms. All Ti–Ti bond lengths are 2.61 Å. All Ti–Si bond lengths are 2.61 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, four equivalent Mn, and six equivalent Si atoms. All Ti–Mn bond lengths are 2.61 Å. All Ti–Si bond lengths are 3.01 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Si atoms. All Mn–Si bond lengths are 2.61 Å. Si is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Mn atoms.
DOI: 10.17188/1317456
title: Materials Data on Ti2MnAl by Materials Project

description: Ti2MnAl is Heusler-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ti–Ti bond lengths are 2.71 Å. All Ti–Al bond lengths are 2.71 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti, four equivalent Mn, and six equivalent Al atoms. All Ti–Mn bond lengths are 2.71 Å. All Ti–Al bond lengths are 3.12 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Mn–Al bond lengths are 2.71 Å. Al is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Mn atoms.
DOI: 10.17188/1317457
title: Materials Data on Ti2GaNi by Materials Project

description: Ti2NiGa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, six equivalent Ni, and four equivalent Ga atoms. All Ti–Ti bond lengths are 2.67 Å. All Ti–Ni bond lengths are 3.08 Å. All Ti–Ga bond lengths are 2.67 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti and four equivalent Ni atoms. All Ti–Ni bond lengths are 2.67 Å. Ni is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.67 Å. Ga is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ni atoms.
DOI: 10.17188/1317458
title: Materials Data on Ti2GaCo by Materials Project

description: Ti2CoGa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, six equivalent Co, and four equivalent Ga atoms. All Ti–Ti bond lengths are 2.65 Å. All Ti–Co bond lengths are 3.06 Å. All Ti–Ga bond lengths are 2.65 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Co, and six equivalent Ga atoms. All Ti–Co bond lengths are 2.65 Å. All Ti–Ga bond lengths are 3.06 Å. Co is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Ga atoms. All Co–Ga bond lengths are 2.65 Å. Ga is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Co atoms.
DOI: 10.17188/1317459
title: Materials Data on Ti2GaFe by Materials Project

description: Ti2FeGa is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, six equivalent Fe, and four equivalent Ga atoms. All Ti–Ti bond lengths are 2.65 Å. All Ti–Fe bond lengths are 3.06 Å. All Ti–Ga bond lengths are 2.65 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Fe, and six equivalent Ga atoms. All Ti–Fe bond lengths are 2.65 Å. All Ti–Ga bond lengths are 3.06 Å. Fe is bonded in a 8-coordinate geometry to ten Ti and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.65 Å. Ga is bonded in a 8-coordinate geometry to ten Ti and four equivalent Fe atoms.
DOI: 10.17188/1317460
title: Materials Data on Ti2CoSi by Materials Project

description: Ti2CoSi is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, six equivalent Co, and four equivalent Si atoms. All Ti–Ti bond lengths are 2.61 Å. All Ti–Co bond lengths are 3.01 Å. All Ti–Si bond lengths are 2.61 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Co, and six equivalent Si atoms. All Ti–Co bond lengths are 2.61 Å. All Ti–Si bond lengths are 3.01 Å. Co is bonded in a 8-coordinate geometry to ten Ti and four equivalent Si atoms. All Co–Si bond lengths are 2.61 Å. Si is bonded in a 8-coordinate geometry to ten Ti and four equivalent Co atoms.
DOI: 10.17188/1317461
title: Materials Data on Ti2CoGe by Materials Project

description: Ti2CoGe crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and four equivalent Ge atoms to form distorted edge-sharing TiTi4Ge4 tetrahedra. All Ti–Ti bond lengths are 2.65 Å. All Ti–Ge bond lengths are 2.65 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Co, and six equivalent Ge atoms. All Ti–Co bond lengths are 2.65 Å. All Ti–Ge bond lengths are 3.05 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ge atoms. All Co–Ge bond lengths are 2.65 Å. Ge is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Co atoms.
DOI: 10.17188/1317462
title: Materials Data on Ti2AlV by Materials Project

description: Ti2VAl is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, six equivalent V, and four equivalent Al atoms. All Ti–Ti bond lengths are 2.74 Å. All Ti–V bond lengths are 3.17 Å. All Ti–Al bond lengths are 2.74 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, four equivalent V, and six equivalent Al atoms. All Ti–V bond lengths are 2.74 Å. All Ti–Al bond lengths are 3.17 Å. V is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Al atoms. All V–Al bond lengths are 2.74 Å. Al is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent V atoms.
DOI: 10.17188/1317463
title: Materials Data on Ti2AlFe by Materials Project

description: Ti2FeAl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, six equivalent Fe, and four equivalent Al atoms. All Ti–Ti bond lengths are 2.65 Å. All Ti–Fe bond lengths are 3.06 Å. All Ti–Al bond lengths are 2.65 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti and four equivalent Fe atoms. All Ti–Fe bond lengths are 2.65 Å. Fe is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Al atoms. All Fe–Al bond lengths are 2.65 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Fe atoms.