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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiAs by Materials Project

TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–As bond lengths are 2.61 Å. As3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3As by Materials Project

Ti3As crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent As atoms. Both Ti–Ti bond lengths are 2.51 Å. All Ti–As bond lengths are 2.81 Å. As is bonded to twelve equivalent Ti atoms to form a mixture of face and edge-sharing AsTi12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAs by Materials Project

TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six As3- atoms to form a mixture of face, edge, and corner-sharing TiAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are three shorter (2.54 Å) and three longer (2.65 Å) Ti–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Ti3+ atoms to form a mixture of edge and corner-sharing AsTi6 octahedra. In the second As3- site, As3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4As3 by Materials Project

Ti4As3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ti+2.25+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing TiAs6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three shorter (2.59 Å) and three longer (2.74 Å) Ti–As bond lengths. As3- is bonded to eight equivalent Ti+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing AsTi8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAs by Materials Project

TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner and edge-sharing TiAs6 pentagonal pyramids. All Ti–As bond lengths are 2.61 Å. As3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner, edge, and face-sharing AsTi6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAs2 by Materials Project

TiAs2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ti–As bond distances ranging from 2.68–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Ti–As bond distances ranging from 2.63–3.06 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 6-coordinate geometry to six Ti4+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ti4+ and four As2- atoms. All As–As bond lengths are 2.75 Å. In the third As2- site, As2- is bonded in a 6-coordinate geometry to three Ti4+ and three As2- atoms. The As–As bond length is 2.58 Å. In the fourth As2- site, As2- is bonded in a 6-coordinate geometry to four Ti4+ and two equivalent As2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAs2 by Materials Project

TiAs2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven As2- atoms. There are a spread of Ti–As bond distances ranging from 2.57–2.85 Å. In the second Ti4+ site, Ti4+ is bonded to seven As2- atoms to form a mixture of distorted edge and face-sharing TiAs7 pentagonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.56–2.74 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 5-coordinate geometry to five Ti4+ atoms. In the second As2- site, As2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the third As2- site, As2- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the fourth As2- site, As2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAs3 by Materials Project

TiAs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent As+1.33- atoms to form a mixture of face and corner-sharing TiAs12 cuboctahedra. There are six shorter (2.89 Å) and six longer (2.95 Å) Ti–As bond lengths. As+1.33- is bonded in a 6-coordinate geometry to four equivalent Ti4+ and two equivalent As+1.33- atoms. Both As–As bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3As by Materials Project

Ti3As crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to two equivalent As atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ti–As bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent As atoms. There are a spread of Ti–As bond distances ranging from 2.62–2.65 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent As atoms. There are a spread of Ti–As bond distances ranging from 2.56–2.70 Å. As is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗