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DOE OSTI2020

Materials Data on Sm4TiFe33N4 by Materials Project

Sm4TiFe33N4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two N atoms. There are a spread of Sm–Fe bond distances ranging from 3.09–3.38 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Sm–N bond lengths. In the second Sm site, Sm is bonded in a bent 120 degrees geometry to nine Fe and two N atoms. There are a spread of Sm–Fe bond distances ranging from 3.08–3.38 Å. Both Sm–N bond lengths are 2.50 Å. In the third Sm site, Sm is bonded in a bent 120 degrees geometry to nine Fe and two N atoms. There are a spread of Sm–Fe bond distances ranging from 3.09–3.38 Å. Both Sm–N bond lengths are 2.50 Å. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Ti, eight Fe, and two N atoms. The Sm–Ti bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.10–3.41 Å. Both Sm–N bond lengths are 2.51 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.78 Å. There are thirty-three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–N bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.59 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. The Fe–N bond length is 1.88 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. The Fe–N bond length is 1.90 Å. In the fifth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with seven FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, edges with two NSm2Fe4 octahedra, and faces with nine FeSm2TiFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.78 Å. In the sixth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with seven FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two NSm2Fe4 octahedra, and faces with eight FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.78 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.57 Å. The Fe–N bond length is 1.90 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–N bond length is 1.88 Å. In the ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two NSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.81 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–N bond length is 1.89 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–N bond length is 1.88 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.56 Å. The Fe–N bond length is 1.93 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–N bond length is 1.92 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.66 Å. The Fe–N bond length is 1.93 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.56 Å. The Fe–N bond length is 1.92 Å. In the seventeenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2TiFe9 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the eighteenth Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form FeSm3TiFe8 cuboctahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with six FeSm2TiFe9 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–N bond length is 1.92 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–N bond length is 1.92 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2TiFe9 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with seven FeSm2TiFe9 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with seven FeSm2Fe10 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the twenty-fifth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with seven FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with four FeSm2TiFe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.64 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, faces with seven FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Fe–Fe bond length is 2.65 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with seven FeSm2TiFe9 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with seven FeSm2TiFe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Fe–Fe bond length is 2.63 Å. In the twenty-eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with three FeSm2TiFe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Fe–Fe bond lengths are 2.65 Å. In the twenty-ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with thirteen FeSm2TiFe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four NSm2Fe4 octahedra. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the thirtieth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with thirteen FeSm2TiFe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with eight FeSm2TiFe9 cuboctahedra, and faces with four NSm2Fe4 octahedra. The Fe–Fe bond length is 2.66 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Ti and six Fe atoms. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are four inequivalent N sites. In the first N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with nine FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the second N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with nine FeSm2TiFe9 cuboctahedra, corners with two NSm2Fe4 octahedra, an edgeedge with one FeSm2TiFe9 cuboctahedra, and faces with six FeSm2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the third N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with two FeSm2TiFe9 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, an edgeedge with one FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGeRh by Materials Project

TiRhGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Rh and five Ge atoms. Both Ti–Rh bond lengths are 2.87 Å. There are two shorter (2.67 Å) and three longer (2.68 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 9-coordinate geometry to four Rh and five Ge atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) Ti–Rh bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.67–2.80 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Rh and five Ge atoms. There are a spread of Ti–Rh bond distances ranging from 2.77–2.90 Å. There are a spread of Ti–Ge bond distances ranging from 2.69–2.96 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.51–2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three Ti and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Ni9 by Materials Project

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with six equivalent ZrNi12 cuboctahedra, corners with twelve NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZr2Ti2Ni8 cuboctahedra, faces with eight equivalent TiNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.64 Å) Zr–Ni bond lengths. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six NiZr2Ti2Ni8 cuboctahedra, corners with nine equivalent TiNi12 cuboctahedra, edges with twenty-one NiZr2Ti2Ni8 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.63 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the second Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZr2Ti2Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fourth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fifth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the sixth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4(NbAl3)3 by Materials Project

Ti4(NbAl3)3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, and faces with ten AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with six NbTi4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.86 Å. In the third Ti site, Ti is bonded to two equivalent Nb and ten Al atoms to form TiNb2Al10 cuboctahedra that share corners with four equivalent TiNb2Al10 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb2Al10 cuboctahedra, faces with four NbTi4Al8 cuboctahedra, and faces with ten AlTi4Al8 cuboctahedra. Both Ti–Nb bond lengths are 2.84 Å. There are two shorter (2.84 Å) and eight longer (2.86 Å) Ti–Al bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with twelve AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. In the second Nb site, Nb is bonded to four Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb2Al10 cuboctahedra, edges with four equivalent NbTi4Al8 cuboctahedra, edges with twenty AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the second Al site, Al is bonded to four Ti, three Nb, and five Al atoms to form AlTi4Nb3Al5 cuboctahedra that share corners with twelve equivalent AlTi4Nb3Al5 cuboctahedra, edges with six NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with ten AlTi4Al8 cuboctahedra, faces with three NbTi4Al8 cuboctahedra, faces with four TiNb4Al8 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.85 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with two equivalent MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.09–3.16 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.29 Å. There are a spread of Mg–Ti bond distances ranging from 2.88–3.05 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with two equivalent MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.17 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four equivalent Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.80–3.04 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with eight MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with four MgMg6Ti6 cuboctahedra, faces with six MgMg6Ti6 cuboctahedra, and faces with six equivalent TiMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2TiNi3 by Materials Project

Hf2TiNi3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a body-centered cubic geometry to eight Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.66–2.73 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to one Ti and eight Ni atoms. The Hf–Ti bond length is 2.78 Å. There are a spread of Hf–Ni bond distances ranging from 2.56–2.77 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to one Ti and eight Ni atoms. The Hf–Ti bond length is 2.86 Å. There are a spread of Hf–Ni bond distances ranging from 2.58–2.98 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Hf and eight Ni atoms. There are four shorter (2.99 Å) and four longer (3.12 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted cuboctahedral geometry to eight Ni atoms. There are four shorter (2.59 Å) and four longer (2.70 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.71 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to five Hf and three Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six Hf and two Ti atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to five Hf and three Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eight TiMg9Ti3 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with four equivalent TiMg9Ti3 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are two shorter (3.01 Å) and six longer (3.10 Å) Mg–Mg bond lengths. There are two shorter (3.08 Å) and two longer (3.20 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg9Ti3 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.17 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight MgMg8Ti4 cuboctahedra, corners with ten TiMg9Ti3 cuboctahedra, edges with four equivalent TiMg9Ti3 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with six TiMg9Ti3 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are four shorter (3.04 Å) and two longer (3.05 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with four equivalent TiMg9Ti3 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with eight TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine Mg and three Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with five equivalent TiMg9Ti3 cuboctahedra, corners with thirteen MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with five TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra. There are two shorter (3.02 Å) and one longer (3.09 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with five equivalent TiMg9Ti3 cuboctahedra, corners with thirteen MgMg8Ti4 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with five TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BaNa2Ti4Si8(WO7)4 by Materials Project

K2Na2BaTi4Si8(WO7)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.45 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.19 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. There are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.31 Å) and one longer (2.34 Å) W–O bond lengths. In the second W2+ site, W2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.15–2.31 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, one Ti+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Ti+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti+2.50+ and one W2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti+2.50+, one W2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+2.50+, one W2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti+2.50+, one W2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti+2.50+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ti+2.50+, one W2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti+2.50+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O7 by Materials Project

Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.35 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.90–2.25 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Ti atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the fourth O site, O is bonded in a single-bond geometry to one Ti atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the sixth O site, O is bonded to four Ti atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O site, O is bonded to four Ti atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Sn5 by Materials Project

Ti6Sn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to four equivalent Ti and seven Sn atoms. All Ti–Ti bond lengths are 3.12 Å. There are a spread of Ti–Sn bond distances ranging from 2.85–2.99 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. Both Ti–Ti bond lengths are 2.86 Å. There are four shorter (2.83 Å) and two longer (3.04 Å) Ti–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Ti and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeSi2 by Materials Project

TiFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to six Fe and seven Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.87–3.00 Å. There are a spread of Ti–Si bond distances ranging from 2.58–2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four Fe and eight Si atoms. There are a spread of Ti–Fe bond distances ranging from 2.83–2.92 Å. There are a spread of Ti–Si bond distances ranging from 2.55–2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Ti, one Fe, and six Si atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.26–2.45 Å. In the second Fe site, Fe is bonded to four Ti, two equivalent Fe, and six Si atoms to form a mixture of distorted face and edge-sharing FeTi4Fe2Si6 cuboctahedra. There are a spread of Fe–Si bond distances ranging from 2.34–2.39 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Ti and four Fe atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to three Ti, three Fe, and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four equivalent Ti, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Ti, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.38 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Ti and four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti16O32 by Materials Project

Li7Ti16O32 is Spinel-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.01 Å. There are three inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the second Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the third Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Ti–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7Cl16 by Materials Project

Ti7Cl16 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.45 Å) and four longer (2.52 Å) Ti–Cl bond lengths. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.66 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six Cl1- atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.67 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti+2.29+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ti+2.29+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ti+2.29+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7Br16 by Materials Project

Ti7Br16 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form edge-sharing TiBr6 octahedra. There are two shorter (2.60 Å) and four longer (2.68 Å) Ti–Br bond lengths. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form distorted edge-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.51–2.86 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six Br1- atoms to form distorted edge-sharing TiBr6 octahedra. There are a spread of Ti–Br bond distances ranging from 2.50–2.88 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ti+2.29+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ti+2.29+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ti+2.29+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Bi9 by Materials Project

Bi9Ti8 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (2.97 Å) and four longer (2.99 Å) Ti–Bi bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to six Bi atoms. There are a spread of Ti–Bi bond distances ranging from 2.83–3.10 Å. In the third Ti site, Ti is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.13 Å) and four longer (3.18 Å) Ti–Bi bond lengths. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to six Bi atoms. There are two shorter (2.88 Å) and four longer (2.96 Å) Ti–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five Ti atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Ti atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBrO by Materials Project

TiOBr crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are one shorter (2.38 Å) and two longer (2.55 Å) Ti–Br bond lengths. In the second Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.29 Å. The Ti–Br bond length is 2.71 Å. In the third Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.05–2.28 Å. The Ti–Br bond length is 2.73 Å. In the fourth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O tetrahedra. The Ti–O bond length is 1.95 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the fifth Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.77 Å. In the sixth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.97 Å. There are a spread of Ti–Br bond distances ranging from 2.40–2.54 Å. In the seventh Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Ti–O bond distances ranging from 2.02–2.28 Å. The Ti–Br bond length is 2.84 Å. In the eighth Ti3+ site, Ti3+ is bonded to one O2- and three Br1- atoms to form distorted corner-sharing TiBr3O trigonal pyramids. The Ti–O bond length is 1.98 Å. There are a spread of Ti–Br bond distances ranging from 2.42–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of O–O bond distances ranging from 1.25–2.44 Å. The O–Br bond length is 3.60 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of O–O bond distances ranging from 1.24–2.44 Å. There are one shorter (3.62 Å) and one longer (3.69 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three O2- atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Br1- atom. The O–Br bond length is 3.56 Å. In the seventh O2- site, O2- is bonded to five Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi5 square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti3+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ti3+ and one O2- atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ti3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7Ni3N10 by Materials Project

Ti7Ni3N10 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ti+3.43+ sites. In the first Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent NiN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one NiN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.09–2.15 Å. In the second Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent NiN6 pentagonal pyramids. There are four shorter (2.12 Å) and two longer (2.17 Å) Ti–N bond lengths. In the third Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent NiN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.14 Å. In the fourth Ti+3.43+ site, Ti+3.43+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent NiN6 pentagonal pyramids, and edges with four equivalent TiN6 pentagonal pyramids. There are four shorter (2.14 Å) and two longer (2.18 Å) Ti–N bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (1.99 Å) and two longer (2.54 Å) Ni–N bond lengths. In the second Ni2+ site, Ni2+ is bonded to six N3- atoms to form distorted NiN6 pentagonal pyramids that share corners with four equivalent NiN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ni–N bond distances ranging from 2.03–2.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ti+3.43+ and two equivalent Ni2+ atoms. In the second N3- site, N3- is bonded to four Ti+3.43+ and two Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing NTi4Ni2 pentagonal pyramids. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ti+3.43+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFeO3 by Materials Project

FeTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.32 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are sixteen inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Fe–O bond distances ranging from 2.06–2.21 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 2.04–2.23 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Fe–O bond distances ranging from 2.04–2.21 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Fe–O bond distances ranging from 2.04–2.29 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the eighth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.26 Å. In the ninth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the tenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the thirteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the fourteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the fifteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. In the sixteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-

36 MATERIALS SCIENCE↗