cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711681
title: Materials Data on Mo4Ir by Materials Project

description: Mo4Ir is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Ir atoms to form MoMo9Ir3 cuboctahedra that share corners with twelve MoMo9Ir3 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with eighteen MoMo9Ir3 cuboctahedra, faces with six equivalent IrMo6Ir6 cuboctahedra, and faces with twelve MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. All Mo–Ir bond lengths are 2.78 Å. In the second Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.90 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. In the fourth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.78–2.92 Å. In the fifth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. Ir is bonded to six equivalent Mo and six equivalent Ir atoms to form IrMo6Ir6 cuboctahedra that share corners with six equivalent MoMo12 cuboctahedra, corners with six equivalent IrMo6Ir6 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with eighteen MoMo9Ir3 cuboctahedra, faces with six equivalent IrMo6Ir6 cuboctahedra, and faces with twelve equivalent MoMo9Ir3 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.
DOI: 10.17188/1711682
title: Materials Data on MnSO5 by Materials Project

description: MnOSO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–O bond distances ranging from 1.84–2.09 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one S6+ atom.
DOI: 10.17188/1711683
title: Materials Data on FeBiO3 by Materials Project

description: BiFeO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–37°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.02 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.77 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.42 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1711684
title: Materials Data on Ti2Fe(PO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1711686
title: Materials Data on NaNdF4 by Materials Project

description: NaNdF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.46 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.67 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.38–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.38–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.42–2.45 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the second F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the fourth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the fifth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the sixth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNaNd3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNaNd3 tetrahedra. In the eleventh F1- site, F1- is bonded to one Na1+ and three Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNaNd3 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Nd2 tetrahedra.
DOI: 10.17188/1711687
title: Materials Data on Dy3FeB7 by Materials Project

description: Dy3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Dy–B bond distances ranging from 2.61–2.71 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Dy–B bond distances ranging from 2.63–2.67 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. All Fe–B bond lengths are 2.27 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Dy and three B atoms. There is one shorter (1.90 Å) and two longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Dy, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.80 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Dy, two equivalent Fe, and three B atoms. There is one shorter (1.71 Å) and one longer (1.96 Å) B–B bond length. In the fourth B site, B is bonded in a 2-coordinate geometry to four equivalent Dy, two equivalent Fe, and two equivalent B atoms.
DOI: 10.17188/1711688
title: Materials Data on Al2Sn by Materials Project

description: Al2Sn is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Al is bonded to four equivalent Sn atoms to form a mixture of edge and corner-sharing AlSn4 tetrahedra. All Al–Sn bond lengths are 2.90 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Al atoms.
DOI: 10.17188/1711689
title: Materials Data on BaP6H16(N2O9)2 by Materials Project

description: Ba(PO3)6(NH4)4 crystallizes in the trigonal P31c space group. The structure is three-dimensional and consists of eight ammonium molecules and one Ba(PO3)6 framework. In the Ba(PO3)6 framework, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.
DOI: 10.17188/1711690
title: Materials Data on Fe5P3O17 by Materials Project

description: Fe5P3O17 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1711691
title: Materials Data on Pr4(SiS4)3 by Materials Project

description: Pr4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.91 Å) and three longer (3.39 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.07 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom.
DOI: 10.17188/1711692
title: Materials Data on Cr3Pt by Materials Project

description: Cr3Pt is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to eight Cr and four equivalent Pt atoms. There are a spread of Cr–Cr bond distances ranging from 2.43–2.93 Å. There are two shorter (2.67 Å) and two longer (2.69 Å) Cr–Pt bond lengths. In the second Cr site, Cr is bonded in a 12-coordinate geometry to eight Cr and four equivalent Pt atoms. Both Cr–Cr bond lengths are 2.49 Å. There are two shorter (2.67 Å) and two longer (2.69 Å) Cr–Pt bond lengths. Pt is bonded to twelve Cr atoms to form a mixture of corner and face-sharing PtCr12 cuboctahedra.
DOI: 10.17188/1711694
title: Materials Data on Er3In by Materials Project

description: Er3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent In atoms to form distorted ErEr8In4 cuboctahedra that share corners with twelve equivalent ErEr8In4 cuboctahedra, edges with eight equivalent InEr12 cuboctahedra, edges with sixteen equivalent ErEr8In4 cuboctahedra, faces with four equivalent InEr12 cuboctahedra, and faces with fourteen equivalent ErEr8In4 cuboctahedra. All Er–Er bond lengths are 3.39 Å. All Er–In bond lengths are 3.39 Å. In is bonded to twelve equivalent Er atoms to form InEr12 cuboctahedra that share corners with twelve equivalent InEr12 cuboctahedra, edges with twenty-four equivalent ErEr8In4 cuboctahedra, faces with six equivalent InEr12 cuboctahedra, and faces with twelve equivalent ErEr8In4 cuboctahedra.
DOI: 10.17188/1711695
title: Materials Data on SrMgO2 by Materials Project

description: MgOSrO is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent SrO6 octahedra, and edges with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Sr–O bond lengths are 2.50 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with six equivalent SrO6 octahedra, and edges with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mg–O bond lengths are 2.27 Å. O2- is bonded to three equivalent Sr2+ and three equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OSr3Mg3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711696
title: Materials Data on Ga3O5 by Materials Project

description: Ga3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is one shorter (1.83 Å) and three longer (1.87 Å) Ga–O bond length. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with eight GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are four shorter (1.98 Å) and two longer (2.03 Å) Ga–O bond lengths. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the second O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the third O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the fourth O site, O is bonded in a water-like geometry to two Ga atoms.
DOI: 10.17188/1711697
title: Materials Data on Yb(SbS2)2 by Materials Project

description: Yb(SbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted edge-sharing SbS6 octahedra. There are a spread of Sb–S bond distances ranging from 2.52–3.25 Å. In the second Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.64–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SYb2Sb3 square pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Yb2+ and three Sb3+ atoms.
DOI: 10.17188/1711698
title: Materials Data on Pr4Ru by Materials Project

description: Pr4Ru is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Pr4Ru clusters. Pr is bonded in a single-bond geometry to one Ru atom. The Pr–Ru bond length is 2.65 Å. Ru is bonded in a tetrahedral geometry to four equivalent Pr atoms.
DOI: 10.17188/1711699
title: Materials Data on Hf(PO5)2 by Materials Project

description: Hf(PO4)2O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two water water molecules and one Hf(PO4)2 sheet oriented in the (0, 0, 1) direction. In the Hf(PO4)2 sheet, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Hf and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the sixth O site, O is bonded in a linear geometry to one Hf and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.