cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757668
title: Materials Data on Li9Mn2Co5O16 by Materials Project

description: Li9Mn2Co5O16 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li9Mn2Co5O16 sheet oriented in the (1, 0, 3) direction. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.41 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.14 Å) Li–O bond lengths. Mn+4.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.22 Å. There are three inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.94 Å) Co–O bond length. In the second Co+2.80+ site, Co+2.80+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.18 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (2.02 Å) Co–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mn+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Co+2.80+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Co+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co+2.80+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Co+2.80+ atom.
DOI: 10.17188/1757669
title: Materials Data on DyAlGe2O7 by Materials Project

description: DyAlGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.79 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.95 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two Ge4+ atoms.
DOI: 10.17188/1757670
title: Materials Data on Ta5CrNiS10 by Materials Project

description: Ta2CrS4Ta2NiS4TaS2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Ta2CrS4 sheets oriented in the (0, 0, 1) direction; two Ta2NiS4 sheets oriented in the (0, 0, 1) direction; and two TaS2 sheets oriented in the (0, 0, 1) direction. In each Ta2CrS4 sheet, Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CrS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.48 Å) and three longer (2.52 Å) Ta–S bond lengths. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent CrS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Cr–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing STa3Cr3 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In each Ta2NiS4 sheet, there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ta–S bond lengths are 2.48 Å. In the second Ta3+ site, Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ta–S bond lengths are 2.48 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve TaS6 pentagonal pyramids, edges with six equivalent NiS6 octahedra, and faces with two TaS6 pentagonal pyramids. All Ni–S bond lengths are 2.38 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the third S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing STa3Ni3 pentagonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing STa3Ni3 pentagonal pyramids. In each TaS2 sheet, Ta3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms.
DOI: 10.17188/1757671
title: Materials Data on CaMnO3 by Materials Project

description: CaMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight CaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.70 Å) and six longer (2.83 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are six shorter (2.70 Å) and six longer (2.78 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven CaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.88 Å) and three longer (1.93 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1757672
title: Materials Data on Na2Hg3(S2O)2 by Materials Project

description: Na2Hg3(S2O)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S1- and two equivalent O2- atoms to form distorted NaS4O2 octahedra that share edges with two equivalent ONa2S2 tetrahedra and faces with two equivalent NaS4O2 octahedra. There are two shorter (2.93 Å) and two longer (2.98 Å) Na–S bond lengths. There are one shorter (2.58 Å) and one longer (2.74 Å) Na–O bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S1- atoms. All Hg–S bond lengths are 2.82 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two equivalent S1- atoms. Both Hg–S bond lengths are 2.97 Å. S1- is bonded in a distorted single-bond geometry to two equivalent Na1+, two Hg2+, and one O2- atom. The S–O bond length is 1.76 Å. O2- is bonded to two equivalent Na1+ and two equivalent S1- atoms to form ONa2S2 tetrahedra that share corners with two equivalent ONa2S2 tetrahedra and edges with two equivalent NaS4O2 octahedra.
DOI: 10.17188/1757673
title: Materials Data on Li6NbFe5O12 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: 10.17188/1757674
title: Materials Data on RbSm2Cl7 by Materials Project

description: RbSm2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.56–3.73 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.76–2.85 Å. In the second Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.75–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Sm3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Sm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sm3+ atoms.
DOI: 10.17188/1757675
title: Materials Data on K2TlGaCl6 by Materials Project

description: K2TlGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TlCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All K–Cl bond lengths are 3.84 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.02 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Tl1+, and one Ga3+ atom.
DOI: 10.17188/1757677
title: Materials Data on U2Cu(SiO9)2 by Materials Project

description: U2Cu(SiO8)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one U2Cu(SiO8)2 framework. In the U2Cu(SiO8)2 framework, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.79–2.51 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one U and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a single-bond geometry to one Cu atom.
DOI: 10.17188/1757678
title: Materials Data on VF4 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: 10.17188/1757679
title: Materials Data on Nb2Cr by Materials Project

description: Nb2Cr1 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Cr atoms to form a mixture of corner, edge, and face-sharing NbNb6Cr6 cuboctahedra. All Nb–Nb bond lengths are 2.70 Å. All Nb–Cr bond lengths are 3.17 Å. Cr is bonded in a 12-coordinate geometry to twelve equivalent Nb and four equivalent Cr atoms. All Cr–Cr bond lengths are 3.31 Å.
DOI: 10.17188/1757680
title: Materials Data on Na2VCu3S4 by Materials Project

description: Na2VCu3S4 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 to six S2- atoms to form NaS6 octahedra that share a cornercorner with one VS4 tetrahedra, corners with eleven CuS4 tetrahedra, edges with six NaS6 octahedra, edges with two equivalent VS4 tetrahedra, and edges with four CuS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.80–2.98 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with five equivalent VS4 tetrahedra, corners with seven CuS4 tetrahedra, edges with six NaS6 octahedra, an edgeedge with one VS4 tetrahedra, and edges with five CuS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–2.97 Å. V3+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with six NaS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with three NaS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of V–S bond distances ranging from 2.29–2.36 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six NaS6 octahedra, corners with two equivalent CuS4 tetrahedra, corners with four equivalent VS4 tetrahedra, edges with three NaS6 octahedra, and edges with three CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are two shorter (2.37 Å) and two longer (2.41 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six NaS6 octahedra, corners with six CuS4 tetrahedra, edges with three NaS6 octahedra, an edgeedge with one CuS4 tetrahedra, and edges with two equivalent VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six NaS6 octahedra, corners with six CuS4 tetrahedra, edges with three NaS6 octahedra, an edgeedge with one VS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of Cu–S bond distances ranging from 2.33–2.45 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three Na1+, one V3+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three Na1+, two equivalent V3+, and two Cu1+ atoms. In the third S2- site, S2- is bonded to three Na1+ and four Cu1+ atoms to form distorted edge-sharing SNa3Cu4 pentagonal bipyramids. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three Na1+, one V3+, and three Cu1+ atoms.
DOI: 10.17188/1757681
title: Materials Data on Ta2InS4 by Materials Project

description: Ta2InS4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are two shorter (3.09 Å) and four longer (3.15 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ta+3.50+ and two equivalent In1+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta+3.50+ and one In1+ atom.
DOI: 10.17188/1757682
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 1.88 Å. There are four shorter (2.01 Å) and one longer (2.09 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.98 Å) and one longer (2.01 Å) Fe–O bond length. All Fe–F bond lengths are 2.18 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. There are two shorter (2.12 Å) and one longer (2.20 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.
DOI: 10.17188/1757683
title: Materials Data on ZrP2O9 by Materials Project

description: (Zr(PO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Zr(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Zr(PO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 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 three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–34°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr 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 bent 150 degrees geometry to one Zr and one P atom.