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At least 1,171 records · Page 65
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DOE OSTI2020

Materials Data on KTa(AgSe2)2 by Materials Project

KTa(AgSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.62–3.87 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with four AgSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.49 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) Ag–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, one Ta5+, and three Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, one Ta5+, and two Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ta5+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ag2O5 by Materials Project

Sm2Ag2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.20–2.44 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ag–O bond distances ranging from 2.17–2.24 Å. In the second Ag2+ site, Ag2+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ag–O bond distances ranging from 2.26–2.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ag2+ atoms to form a mixture of distorted corner and edge-sharing OSm2Ag2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Ag2+ atoms to form a mixture of distorted corner and edge-sharing OSm2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ag2+ atoms to form distorted corner-sharing OSm2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiEu2Si3 by Materials Project

LiEu2Si3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a distorted trigonal planar geometry to six Eu and three Si atoms. There are a spread of Li–Eu bond distances ranging from 3.08–3.44 Å. There are one shorter (2.52 Å) and two longer (2.56 Å) Li–Si bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to three equivalent Li and nine Si atoms to form a mixture of distorted edge and face-sharing EuLi3Si9 cuboctahedra. There are a spread of Eu–Si bond distances ranging from 3.17–3.33 Å. In the second Eu site, Eu is bonded to three equivalent Li and nine Si atoms to form a mixture of distorted edge and face-sharing EuLi3Si9 cuboctahedra. There are a spread of Eu–Si bond distances ranging from 3.15–3.28 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted bent 120 degrees geometry to two equivalent Li, six Eu, and one Si atom. The Si–Si bond length is 2.34 Å. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li, six Eu, and one Si atom. The Si–Si bond length is 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Eu and three Si atoms. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPd3O4 by Materials Project

CdPd3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cd–O bond lengths are 2.53 Å. O2- is bonded to three equivalent Pd2+ and two equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd2Pd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2PdCl4 by Materials Project

PdTl2Cl4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Tl–Cl bond lengths are 3.37 Å. Cl1- is bonded to one Pd2+ and four equivalent Tl1+ atoms to form a mixture of distorted corner, edge, and face-sharing ClTl4Pd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNiN by Materials Project

FeNiN crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Fe–N bond lengths are 1.98 Å. Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.87 Å. N3- is bonded to four equivalent Fe2+ and two equivalent Ni1+ atoms to form a mixture of edge and corner-sharing NFe4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNiH by Materials Project

MgNiH crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent H atoms. All Mg–H bond lengths are 2.18 Å. Ni is bonded in a linear geometry to two equivalent H atoms. Both Ni–H bond lengths are 1.63 Å. H is bonded to four equivalent Mg and two equivalent Ni atoms to form a mixture of edge and corner-sharing HMg4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPt3O4 by Materials Project

Pt3CdO4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.08 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cd–O bond lengths are 2.54 Å. O2- is bonded to three equivalent Pt2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Pt3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAl2Sb2(PO4)6 by Materials Project

MnAl2Sb2(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.26 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.85 Å) and three longer (1.95 Å) Al–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Sb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTiSn(PO4)3 by Materials Project

NaTiSn(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.54 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.00 Å) Ti–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.05 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbFe(PO4)3 by Materials Project

NaFeNb(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.64 Å) Na–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Nb–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.04 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZr4(PO4)6 by Materials Project

SrZr4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.62 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.17 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zr4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCu4Ni by Materials Project

HoNiCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Cu atoms. All Ho–Ni bond lengths are 2.86 Å. There are three shorter (2.86 Å) and twelve longer (3.20 Å) Ho–Cu bond lengths. Ni is bonded to three equivalent Ho and nine Cu atoms to form distorted NiHo3Cu9 cuboctahedra that share corners with twenty-one CuHo3Cu6Ni3 cuboctahedra, edges with six equivalent NiHo3Cu9 cuboctahedra, faces with two equivalent NiHo3Cu9 cuboctahedra, and faces with twenty-one CuHo3Cu6Ni3 cuboctahedra. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, three equivalent Ni, and six equivalent Cu atoms to form distorted CuHo3Cu6Ni3 cuboctahedra that share corners with nine equivalent NiHo3Cu9 cuboctahedra, corners with twelve equivalent CuHo4Cu6Ni2 cuboctahedra, edges with six equivalent CuHo3Cu6Ni3 cuboctahedra, faces with three equivalent NiHo3Cu9 cuboctahedra, and faces with twenty CuHo3Cu6Ni3 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. In the second Cu site, Cu is bonded to four equivalent Ho, two equivalent Ni, and six Cu atoms to form CuHo4Cu6Ni2 cuboctahedra that share corners with four equivalent NiHo3Cu9 cuboctahedra, corners with twenty CuHo3Cu6Ni3 cuboctahedra, edges with ten equivalent CuHo4Cu6Ni2 cuboctahedra, faces with six equivalent NiHo3Cu9 cuboctahedra, and faces with sixteen CuHo3Cu6Ni3 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZn4Ni by Materials Project

LaNiZn4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Zn atoms. All La–Ni bond lengths are 3.06 Å. There are three shorter (3.06 Å) and twelve longer (3.41 Å) La–Zn bond lengths. Ni is bonded to three equivalent La and nine Zn atoms to form distorted NiLa3Zn9 cuboctahedra that share corners with twenty-one ZnLa3Zn6Ni3 cuboctahedra, edges with six equivalent NiLa3Zn9 cuboctahedra, faces with two equivalent NiLa3Zn9 cuboctahedra, and faces with twenty-one ZnLa3Zn6Ni3 cuboctahedra. There are six shorter (2.61 Å) and three longer (3.06 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent La, three equivalent Ni, and six equivalent Zn atoms to form ZnLa3Zn6Ni3 cuboctahedra that share corners with nine equivalent NiLa3Zn9 cuboctahedra, corners with twelve equivalent ZnLa4Zn6Ni2 cuboctahedra, edges with six equivalent ZnLa3Zn6Ni3 cuboctahedra, faces with three equivalent NiLa3Zn9 cuboctahedra, and faces with twenty ZnLa3Zn6Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the second Zn site, Zn is bonded to four equivalent La, two equivalent Ni, and six Zn atoms to form distorted ZnLa4Zn6Ni2 cuboctahedra that share corners with four equivalent NiLa3Zn9 cuboctahedra, corners with twenty ZnLa3Zn6Ni3 cuboctahedra, edges with ten equivalent ZnLa4Zn6Ni2 cuboctahedra, faces with six equivalent NiLa3Zn9 cuboctahedra, and faces with sixteen ZnLa3Zn6Ni3 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.71 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCu4Pd by Materials Project

PrCu4Pd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a distorted hexagonal planar geometry to three equivalent Pd and fifteen Cu atoms. All Pr–Pd bond lengths are 2.99 Å. There are three shorter (2.99 Å) and twelve longer (3.35 Å) Pr–Cu bond lengths. Pd is bonded to three equivalent Pr and nine Cu atoms to form distorted PdPr3Cu9 cuboctahedra that share corners with twenty-one CuPr3Cu6Pd3 cuboctahedra, edges with six equivalent PdPr3Cu9 cuboctahedra, faces with two equivalent PdPr3Cu9 cuboctahedra, and faces with twenty-one CuPr3Cu6Pd3 cuboctahedra. There are six shorter (2.61 Å) and three longer (2.99 Å) Pd–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, three equivalent Pd, and six equivalent Cu atoms to form CuPr3Cu6Pd3 cuboctahedra that share corners with nine equivalent PdPr3Cu9 cuboctahedra, corners with twelve equivalent CuPr4Cu6Pd2 cuboctahedra, edges with six equivalent CuPr3Cu6Pd3 cuboctahedra, faces with three equivalent PdPr3Cu9 cuboctahedra, and faces with twenty CuPr3Cu6Pd3 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å. In the second Cu site, Cu is bonded to four equivalent Pr, two equivalent Pd, and six Cu atoms to form distorted CuPr4Cu6Pd2 cuboctahedra that share corners with four equivalent PdPr3Cu9 cuboctahedra, corners with twenty CuPr3Cu6Pd3 cuboctahedra, edges with ten equivalent CuPr4Cu6Pd2 cuboctahedra, faces with six equivalent PdPr3Cu9 cuboctahedra, and faces with sixteen CuPr3Cu6Pd3 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.65 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZrNb(PO4)3 by Materials Project

NaZrNb(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.59 Å) Na–O bond lengths. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Zr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.10 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Creating superconductivity in WB 2 through pressure-induced metastable planar defects

High-pressure electrical resistivity measurements reveal that the mechanical deformation of ultra-hard WB 2 during compression induces superconductivity above 50 GPa with a maximum superconducting critical temperature, T c of 17 K at 91 GPa. Upon further compression up to 187 GPa, the T c gradually decreases. Theoretical calculations show that electron-phonon mediated superconductivity originates from the formation of metastable stacking faults and twin boundaries that exhibit a local structure resembling MgB 2 (hP3, space group 191, prototype AlB 2 ). Synchrotron x-ray diffraction measurements up to 145 GPa show that the ambient pressure hP12 structure (space group 194, prototype WB 2 ) continues to persist to this pressure, consistent with the formation of the planar defects above 50 GPa. The abrupt appearance of superconductivity under pressure does not coincide with a structural transition but instead with the formation and percolation of mechanically-induced stacking faults and twin boundaries. The results identify an alternate route for designing superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on SrTi4(PO4)6 by Materials Project

SrTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.57 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.04 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗