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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaAs2 by Materials Project

TaAs2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a 8-coordinate geometry to eight As+2.50- atoms. There are a spread of Ta–As bond distances ranging from 2.68–2.76 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and three equivalent As+2.50- atoms. There are one shorter (2.47 Å) and two longer (2.88 Å) As–As bond lengths. In the second As+2.50- site, As+2.50- is bonded in a 5-coordinate geometry to five equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAs by Materials Project

TaAs is alpha Niobium phosphide structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing TaAs6 pentagonal pyramids. There are two shorter (2.62 Å) and four longer (2.64 Å) Ta–As bond lengths. As3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted face, edge, and corner-sharing AsTa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3As by Materials Project

Ta3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.68 Å. In the second Ta site, Ta is bonded to four As atoms to form a mixture of distorted edge and corner-sharing TaAs4 tetrahedra. There are a spread of Ta–As bond distances ranging from 2.64–2.69 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.63–3.04 Å. In the fourth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.63 Å) and one longer (2.68 Å) Ta–As bond lengths. In the fifth Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.64 Å) and one longer (2.67 Å) Ta–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2As by Materials Project

Ta2As crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to five As atoms to form distorted edge-sharing TaAs5 trigonal bipyramids. There are a spread of Ta–As bond distances ranging from 2.60–2.63 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Ta–As bond distances ranging from 2.66–2.86 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three As atoms. There are two shorter (2.59 Å) and one longer (2.71 Å) Ta–As bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Ta–As bond distances ranging from 2.63–2.77 Å. In the fifth Ta site, Ta is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) Ta–As bond lengths. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Ta–As bond distances ranging from 2.65–3.14 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Ta atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Ta atoms. In the third As site, As is bonded to seven Ta atoms to form distorted edge-sharing AsTa7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5As4 by Materials Project

Ta5As4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent As atoms. There are a spread of Ta–As bond distances ranging from 2.65–2.69 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Ta–As bond lengths are 2.87 Å. As is bonded in a 6-coordinate geometry to six Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAs3 by Materials Project

TaAs3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta3+ is bonded to twelve As1- atoms to form TaAs12 cuboctahedra that share corners with four equivalent TaAs12 cuboctahedra, edges with eight equivalent TaAs12 cuboctahedra, edges with sixteen equivalent AsTa4As8 cuboctahedra, faces with four equivalent TaAs12 cuboctahedra, and faces with eight equivalent AsTa4As8 cuboctahedra. There are four shorter (2.82 Å) and eight longer (3.00 Å) Ta–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to four equivalent Ta3+ and eight As1- atoms to form distorted AsTa4As8 cuboctahedra that share corners with twelve equivalent AsTa4As8 cuboctahedra, edges with eight equivalent TaAs12 cuboctahedra, edges with eight equivalent AsTa4As8 cuboctahedra, faces with four equivalent TaAs12 cuboctahedra, and faces with ten equivalent AsTa4As8 cuboctahedra. There are four shorter (2.82 Å) and four longer (3.00 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a square co-planar geometry to four equivalent Ta3+ and eight equivalent As1- atoms.

36 MATERIALS SCIENCE↗