cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699165
title: Materials Data on NbBi2O5F by Materials Project

description: Bi2NbO5F crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Nb5+ is bonded to five O2- and one F1- atom to form distorted corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.09 Å. The Nb–F bond length is 2.24 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and three equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.86 Å. There are a spread of Bi–F bond distances ranging from 2.56–3.02 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. F1- is bonded in a 1-coordinate geometry to one Nb5+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1699166
title: Materials Data on TmScSi by Materials Project

description: TmScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. There are one shorter (3.06 Å) and one longer (3.11 Å) Tm–Sc bond lengths. There are a spread of Tm–Si bond distances ranging from 2.80–3.24 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to six Sc and five Si atoms. There are two shorter (2.88 Å) and four longer (3.24 Å) Tm–Sc bond lengths. There are a spread of Tm–Si bond distances ranging from 2.79–3.18 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Tm–Sc bond lengths are 3.17 Å. There are a spread of Tm–Si bond distances ranging from 2.77–3.29 Å. In the fourth Tm site, Tm is bonded to seven Si atoms to form distorted corner-sharing TmSi7 pentagonal bipyramids. There are a spread of Tm–Si bond distances ranging from 2.96–3.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Tm and four Si atoms. There are a spread of Sc–Si bond distances ranging from 2.84–3.20 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to five Tm and two equivalent Si atoms. Both Sc–Si bond lengths are 3.18 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Tm, two equivalent Sc, and one Si atom. The Si–Si bond length is 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Tm and four equivalent Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Tm and four equivalent Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Tm and four equivalent Sc atoms.
DOI: 10.17188/1699167
title: Materials Data on La12Co6Pb by Materials Project

description: La12Co6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to four equivalent Co and one Pb atom. There are a spread of La–Co bond distances ranging from 2.74–3.73 Å. The La–Pb bond length is 3.73 Å. Co is bonded in a 2-coordinate geometry to eight equivalent La and one Co atom. The Co–Co bond length is 2.38 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent La atoms.
DOI: 10.17188/1699168
title: Materials Data on NaV24O58 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: 10.17188/1699169
title: Materials Data on TiAl6Mo by Materials Project

description: TiMoAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, edges with eight equivalent MoAl12 cuboctahedra, edges with sixteen equivalent AlTi2Al8Mo2 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.84 Å) Ti–Al bond lengths. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with four equivalent MoAl12 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTi2Al8Mo2 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with ten AlTi4Al8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.86 Å) Mo–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a square co-planar geometry to four equivalent Mo and eight equivalent Al atoms. All Al–Al bond lengths are 2.86 Å. In the second 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 MoAl12 cuboctahedra, edges with sixteen equivalent AlTi2Al8Mo2 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the third Al site, Al is bonded to two equivalent Ti, two equivalent Mo, and eight Al atoms to form distorted AlTi2Al8Mo2 cuboctahedra that share corners with twelve equivalent AlTi2Al8Mo2 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, edges with twelve AlTi4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with two equivalent MoAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.69 Å.
DOI: 10.17188/1699170
title: Materials Data on K2Ta4O11 by Materials Project

description: K2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.00 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–O bond distances ranging from 1.97–2.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and three equivalent Ta5+ atoms.
DOI: 10.17188/1699171
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1699172
title: Materials Data on Zr2SiTe2As by Materials Project

description: Zr2SiAsTe2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zr2SiAsTe2 sheet oriented in the (0, 0, 1) direction. Zr3+ is bonded to two equivalent Si4- and four equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing ZrSi2Te4 pentagonal pyramids. Both Zr–Si bond lengths are 2.81 Å. All Zr–Te bond lengths are 3.00 Å. Si4- is bonded to four equivalent Zr3+ and four equivalent As2+ atoms to form a mixture of distorted corner and face-sharing SiZr4As4 hexagonal bipyramids. All Si–As bond lengths are 2.65 Å. As2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. Te2- is bonded in a 4-coordinate geometry to four equivalent Zr3+ atoms.
DOI: 10.17188/1699174
title: Materials Data on Sm2Ga3Cu by Materials Project

description: Sm2CuGa3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Cu and ten Ga atoms to form a mixture of face and edge-sharing SmGa10Cu2 cuboctahedra. Both Sm–Cu bond lengths are 3.13 Å. There are a spread of Sm–Ga bond distances ranging from 3.16–3.23 Å. In the second Sm site, Sm is bonded to four equivalent Cu and eight Ga atoms to form a mixture of face and edge-sharing SmGa8Cu4 cuboctahedra. All Sm–Cu bond lengths are 3.16 Å. There are a spread of Sm–Ga bond distances ranging from 3.10–3.19 Å. Cu is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. All Ga–Ga bond lengths are 2.59 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, two equivalent Cu, and one Ga atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, one Cu, and two equivalent Ga atoms.
DOI: 10.17188/1699175
title: Materials Data on Li4ZnCd3 by Materials Project

description: Li4Cd3Zn crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to one Li and four Cd atoms to form distorted LiLiCd4 tetrahedra that share a cornercorner with one CdLi4Cd4 tetrahedra, corners with twenty-one LiLiCd4 tetrahedra, edges with three equivalent LiLi3Cd4 tetrahedra, edges with three equivalent CdLi4Cd4 tetrahedra, and faces with four LiLi4Zn3Cd7 tetrahedra. The Li–Li bond length is 2.81 Å. There are three shorter (2.90 Å) and one longer (2.96 Å) Li–Cd bond lengths. In the second Li site, Li is bonded to three equivalent Li and four Cd atoms to form distorted LiLi3Cd4 tetrahedra that share corners with four equivalent CdLi4Cd4 tetrahedra, corners with fifteen LiLiCd4 tetrahedra, edges with nine LiLiCd4 tetrahedra, faces with three equivalent CdLi4Cd4 tetrahedra, and faces with four LiLi4Zn3Cd7 tetrahedra. All Li–Li bond lengths are 2.89 Å. There are one shorter (2.79 Å) and three longer (2.83 Å) Li–Cd bond lengths. In the third Li site, Li is bonded to four Li, seven Cd, and three equivalent Zn atoms to form distorted LiLi4Zn3Cd7 tetrahedra that share corners with nine equivalent CdLi4Cd4 tetrahedra, corners with eighteen LiLiCd4 tetrahedra, a faceface with one CdLi4Cd4 tetrahedra, and faces with sixteen LiLiCd4 tetrahedra. There are a spread of Li–Cd bond distances ranging from 2.93–3.28 Å. All Li–Zn bond lengths are 2.85 Å. In the fourth Li site, Li is bonded to nine Cd and one Zn atom to form distorted LiZnCd9 tetrahedra that share corners with three equivalent CdLi4Cd4 tetrahedra, corners with eighteen LiLiCd4 tetrahedra, faces with three equivalent CdLi4Cd4 tetrahedra, and faces with sixteen LiLiCd4 tetrahedra. There are a spread of Li–Cd bond distances ranging from 2.88–3.40 Å. The Li–Zn bond length is 2.79 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to four Li and four Cd atoms to form distorted CdLi4Cd4 tetrahedra that share corners with seventeen LiLiCd4 tetrahedra, edges with three equivalent LiLiCd4 tetrahedra, edges with six equivalent CdLi4Cd4 tetrahedra, and faces with seven LiLi3Cd4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.93 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 4-coordinate geometry to ten Li, one Cd, and three equivalent Zn atoms. All Cd–Zn bond lengths are 2.83 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to ten Li, three equivalent Cd, and one Zn atom. All Cd–Li bond lengths are 3.28 Å. The Cd–Zn bond length is 2.78 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to ten Li, three equivalent Cd, and one Zn atom. There are a spread of Cd–Li bond distances ranging from 2.83–3.40 Å. All Cd–Cd bond lengths are 2.91 Å. The Cd–Zn bond length is 2.78 Å. Zn is bonded in a distorted body-centered cubic geometry to four Li and four Cd atoms.
DOI: 10.17188/1699176
title: Materials Data on CsMoIO6 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: 10.17188/1699177
title: Materials Data on Cd by Materials Project

description: Cd is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form a mixture of edge, corner, and face-sharing CdCd12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to twelve Cd atoms to form a mixture of edge, corner, and face-sharing CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.29 Å.
DOI: 10.17188/1699178
title: Materials Data on Ag5BS4 by Materials Project

description: Ag5BS4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four S2- atoms. Both Ag–Ag bond lengths are 2.77 Å. There are two shorter (2.60 Å) and two longer (2.64 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three equivalent S2- atoms. All Ag–Ag bond lengths are 2.82 Å. All Ag–S bond lengths are 2.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All B–S bond lengths are 1.99 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All B–S bond lengths are 1.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ag1+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Ag1+ and one B3+ atom.
DOI: 10.17188/1699179
title: Materials Data on Li4Mn2TeWO12 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: 10.17188/1699180
title: Materials Data on CaAl2(SiO4)2 by Materials Project

description: CaAl2Si2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.00 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms.
DOI: 10.17188/1699181
title: Materials Data on VO2 by Materials Project

description: VO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms.
DOI: 10.17188/1699182
title: Materials Data on Sm4Cu5P7 by Materials Project

description: Sm4Cu5P7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sm2+ is bonded in a 7-coordinate geometry to seven P+1.86- atoms. There are a spread of Sm–P bond distances ranging from 2.89–2.97 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent P+1.86- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent P+1.86- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four equivalent P+1.86- atoms. All Cu–P bond lengths are 2.68 Å. There are three inequivalent P+1.86- sites. In the first P+1.86- site, P+1.86- is bonded in a 8-coordinate geometry to four equivalent Sm2+ and four Cu1+ atoms. In the second P+1.86- site, P+1.86- is bonded in a 8-coordinate geometry to four equivalent Sm2+ and four equivalent P+1.86- atoms. All P–P bond lengths are 2.68 Å. In the third P+1.86- site, P+1.86- is bonded in a 8-coordinate geometry to four equivalent Sm2+, two equivalent Cu1+, and two equivalent P+1.86- atoms.
DOI: 10.17188/1699183
title: Materials Data on LiSbF4 by Materials Project

description: LiSbF4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.88 Å) and one longer (1.89 Å) Li–F bond length. Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.00 Å) and three longer (2.61 Å) Sb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and three equivalent Sb3+ atoms.
DOI: 10.17188/1699184
title: Materials Data on Fe4O5F3 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: 10.17188/1699185
title: Materials Data on GdZr6(PO4)9 by Materials Project

description: GdZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.41 Å. There are three 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 (2.12 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 PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, 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 24–47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, 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 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six 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 bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.