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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 TiAs2H4O9 by Materials Project

TiAs2(HO4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two TiAs2(HO4)2 sheets oriented in the (0, 0, 1) direction. In each TiAs2(HO4)2 sheet, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There is three shorter (1.71 Å) and one longer (1.74 Å) As–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.

36 MATERIALS SCIENCE↗