cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207143
title: Materials Data on Ni3S2 by Materials Project

description: Ni3S2 is Hazelwoodite structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ni+1.33+ is bonded to four equivalent S2- atoms to form a mixture of distorted edge and corner-sharing NiS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.28 Å) Ni–S bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Ni+1.33+ atoms.
DOI: 10.17188/1207144
title: Materials Data on TmCuSe2 by Materials Project

description: TmCuSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent TmSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.78 Å) and three longer (2.90 Å) Tm–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent TmSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are one shorter (2.44 Å) and three longer (2.45 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Tm3+ and three equivalent Cu1+ atoms to form distorted SeTm3Cu3 octahedra that share corners with six equivalent SeTm3Cu trigonal pyramids, edges with six equivalent SeTm3Cu3 octahedra, and edges with three equivalent SeTm3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Tm3+ and one Cu1+ atom to form distorted SeTm3Cu trigonal pyramids that share corners with six equivalent SeTm3Cu3 octahedra, corners with six equivalent SeTm3Cu trigonal pyramids, and edges with three equivalent SeTm3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–73°.
DOI: 10.17188/1207147
title: Materials Data on Na2PdF4 by Materials Project

description: Na2PdF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing NaF6 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Na–F bond distances ranging from 2.29–2.49 Å. Pd2+ is bonded in a square co-planar geometry to four F1- atoms. All Pd–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Na1+ and one Pd2+ atom to form a mixture of distorted edge and corner-sharing FNa3Pd trigonal pyramids. In the second F1- site, F1- is bonded to three equivalent Na1+ and one Pd2+ atom to form a mixture of edge and corner-sharing FNa3Pd tetrahedra.
DOI: 10.17188/1207148
title: Materials Data on Ba(PrS2)2 by Materials Project

description: Ba(PrS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (3.09 Å) and four longer (3.24 Å) Ba–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.23 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Pr3+ atoms.
DOI: 10.17188/1207149
title: Materials Data on Na3ZrF7 by Materials Project

description: Na3ZrF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.12 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.
DOI: 10.17188/1207150
title: Materials Data on MnAlCo2 by Materials Project

description: Co2MnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Mn–Co bond lengths are 2.47 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Co–Al bond lengths are 2.47 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1207151
title: Materials Data on NaTlO2 by Materials Project

description: NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.45 Å) and two longer (2.57 Å) Na–O bond lengths. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.17 Å) and four longer (2.45 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.45 Å) and one longer (2.57 Å) O–Na bond lengths. There are one shorter (2.17 Å) and two longer (2.45 Å) O–Tl bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.17 Å) and two longer (2.45 Å) O–Tl bond lengths. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1207152
title: Materials Data on Na(ScI3)2 by Materials Project

description: Na(ScI3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and edges with three equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (3.25 Å) and three longer (3.29 Å) Na–I bond lengths. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Sc–I bond lengths are 2.93 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share edges with three equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. There are three shorter (2.93 Å) and three longer (2.94 Å) Sc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms.
DOI: 10.17188/1207153
title: Materials Data on LiMn8O16 by Materials Project

description: LiMn8O16 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.96 Å) and two longer (2.01 Å) Li–O bond length. There are four inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms.
DOI: 10.17188/1207154
title: Materials Data on H4BrN by Materials Project

description: NH4Br is Silicon tetrafluoride-derived structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one ammonium molecule and one hydrobromic acid molecule.
DOI: 10.17188/1207155
title: Materials Data on Nd5CuSe8 by Materials Project

description: Nd5CuSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.93–3.37 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.95 Å) and four longer (3.22 Å) Nd–Se bond lengths. Cu1+ is bonded in a 4-coordinate geometry to eight Se2- atoms. There are four shorter (2.78 Å) and four longer (3.35 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Nd3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd3+ and one Cu1+ atom.
DOI: 10.17188/1207156
title: Materials Data on Cs2TaS6 by Materials Project

description: Cs2TaS6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to twelve equivalent S1- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.05 Å. Ta4+ is bonded in an octahedral geometry to six equivalent S1- atoms. All Ta–S bond lengths are 2.41 Å. S1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ta4+ atom.
DOI: 10.17188/1207157
title: Materials Data on SrZrO3 by Materials Project

description: SrZrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–3.17 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1207158
title: Materials Data on BrO2F by Materials Project

description: O2BrF is Ammonia-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four O2BrF clusters. there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. Br5+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. The Br–F bond length is 1.89 Å. F1- is bonded in a single-bond geometry to one Br5+ atom.
DOI: 10.17188/1207159
title: Materials Data on Eu(Mo3S4)2 by Materials Project

description: EuMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.81 Å) and six longer (3.11 Å) Eu–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Eu2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Eu2+ and four equivalent Mo+2.33+ atoms.
DOI: 10.17188/1207160
title: Materials Data on NbGe2 by Materials Project

description: NbGe2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Nb is bonded in a 10-coordinate geometry to ten equivalent Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.71–2.92 Å. Ge is bonded in a 10-coordinate geometry to five equivalent Nb and five equivalent Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.69–2.92 Å.
DOI: 10.17188/1207161
title: Materials Data on HoInAu by Materials Project

description: HoAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.09 Å) and one longer (3.13 Å) Ho–Au bond lengths. There are two shorter (3.27 Å) and four longer (3.39 Å) Ho–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Au–In bond lengths are 2.85 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Au–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to six equivalent Ho and four Au atoms.
DOI: 10.17188/1207162
title: Materials Data on Pr2UTe4 by Materials Project

description: UPr2Te4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U is bonded to eight equivalent Te atoms to form distorted UTe8 hexagonal bipyramids that share corners with eight equivalent PrTe8 hexagonal bipyramids, edges with four equivalent UTe8 hexagonal bipyramids, and faces with eight equivalent PrTe8 hexagonal bipyramids. There are four shorter (3.20 Å) and four longer (3.34 Å) U–Te bond lengths. Pr is bonded to eight equivalent Te atoms to form distorted PrTe8 hexagonal bipyramids that share corners with four equivalent UTe8 hexagonal bipyramids, corners with four equivalent PrTe8 hexagonal bipyramids, edges with four equivalent PrTe8 hexagonal bipyramids, faces with four equivalent UTe8 hexagonal bipyramids, and faces with four equivalent PrTe8 hexagonal bipyramids. There are a spread of Pr–Te bond distances ranging from 3.23–3.39 Å. Te is bonded to two equivalent U and four equivalent Pr atoms to form a mixture of distorted edge, face, and corner-sharing TePr4U2 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1207163
title: Materials Data on YSF by Materials Project

description: YSF crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form YS2F6 hexagonal bipyramids that share corners with six equivalent YS6 octahedra and edges with six equivalent YS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. Both Y–S bond lengths are 2.77 Å. All Y–F bond lengths are 2.35 Å. In the second Y3+ site, Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent YS2F6 hexagonal bipyramids and edges with six equivalent YS6 octahedra. All Y–S bond lengths are 2.76 Å. S2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing SY4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1207164
title: Materials Data on SrUO4 by Materials Project

description: SrUO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.55 Å) and two longer (2.65 Å) Sr–O bond lengths. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (1.99 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra.
DOI: 10.17188/1207165
title: Materials Data on Er(Al2Fe)4 by Materials Project

description: ErFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Er–Fe bond lengths are 3.31 Å. There are four shorter (2.95 Å) and eight longer (3.15 Å) Er–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.52 Å) and four longer (2.62 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.70 Å.
DOI: 10.17188/1207166
title: Materials Data on LiBO2 by Materials Project

description: LiBO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one B3+ atom.
DOI: 10.17188/1207167
title: Materials Data on Ca(GdS2)2 by Materials Project

description: CaGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.83 Å) and four longer (3.06 Å) Ca–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.79–3.03 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Gd3+ atoms.
DOI: 10.17188/1207168
title: Materials Data on YOF by Materials Project

description: YOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are three shorter (2.28 Å) and one longer (2.29 Å) Y–O bond lengths. There are three shorter (2.46 Å) and one longer (2.47 Å) Y–F bond lengths. O2- is bonded to four equivalent Y3+ atoms to form distorted OY4 tetrahedra that share corners with six equivalent OY4 tetrahedra, corners with ten equivalent FY4 tetrahedra, edges with three equivalent OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. F1- is bonded to four equivalent Y3+ atoms to form distorted FY4 tetrahedra that share corners with six equivalent FY4 tetrahedra, corners with ten equivalent OY4 tetrahedra, edges with three equivalent OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra.
DOI: 10.17188/1207169
title: Materials Data on Cu2P2O7 by Materials Project

description: Cu2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with five equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.