cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757111
title: Materials Data on MnV3Co2(PO4)6 by Materials Project

description: V3MnCo2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.98 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.91 Å) and three longer (2.03 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.04 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (2.03 Å) and three longer (2.18 Å) Mn–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one MnO6 octahedra. There are three shorter (2.13 Å) and three longer (2.18 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.24 Å) Co–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 a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1757112
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ce–Se bond distances ranging from 2.85–2.90 Å. Se2- is bonded in a distorted trigonal planar geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1757113
title: Materials Data on Cs5U2S4ICl8 by Materials Project

description: Cs5U2S4ICl8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S2-, one I1-, and seven Cl1- atoms. Both Cs–S bond lengths are 3.97 Å. The Cs–I bond length is 3.87 Å. There are a spread of Cs–Cl bond distances ranging from 3.51–3.90 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form corner-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.87 Å. All Cs–Cl bond lengths are 3.61 Å. U6+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All U–S bond lengths are 2.80 Å. There are two shorter (2.68 Å) and two longer (2.78 Å) U–Cl bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U6+, one S2-, and two equivalent Cl1- atoms. The S–S bond length is 2.07 Å. Both S–Cl bond lengths are 3.45 Å. I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+, one U6+, and two equivalent S2- atoms.
DOI: 10.17188/1757114
title: Materials Data on Li3V3P8O29 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: 10.17188/1757115
title: Materials Data on RbLu(WO4)2 by Materials Project

description: RbLu(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.22 Å) and six longer (3.51 Å) Rb–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.77 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Lu3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one W6+ atom.
DOI: 10.17188/1757116
title: Materials Data on Tm2Be2GeO7 by Materials Project

description: Be2Tm2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.69 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.57 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Be2+ and two equivalent Tm3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Tm3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Tm3+, and one Ge4+ atom.
DOI: 10.17188/1757117
title: Materials Data on SmPOs2C by Materials Project

description: SmOs2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Sm–C bond lengths are 2.68 Å. Os2- is bonded in a distorted single-bond geometry to one C4- and three equivalent P5+ atoms. The Os–C bond length is 1.89 Å. There are one shorter (2.43 Å) and two longer (2.50 Å) Os–P bond lengths. C4- is bonded to four equivalent Sm3+ and two equivalent Os2- atoms to form a mixture of corner and edge-sharing CSm4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°. P5+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms.
DOI: 10.17188/1757118
title: Materials Data on Be3Al2Si6O19 by Materials Project

description: (Be3Al2Si6O18)2O2 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional and consists of two water molecules and one Be3Al2Si6O18 framework. In the Be3Al2Si6O18 framework, Be is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Be–O bond lengths are 1.66 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.92 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Be, one Al, and one Si atom. In the second O site, O is bonded in a linear geometry to two equivalent Si atoms.
DOI: 10.17188/1757119
title: Materials Data on GeC4(BrF5)2 by Materials Project

description: GeBr2(CF2)2(CF3)2 crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four dibromogermane molecules, eight difluoromethane molecules, and eight fluoroform molecules.
DOI: 10.17188/1757122
title: Materials Data on CeSmTl2 by Materials Project

description: SmCeTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.35 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ce–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Ce atoms.
DOI: 10.17188/1757124
title: Materials Data on CaAlGa by Materials Project

description: CaGaAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Al atoms. There are a spread of Ca–Ga bond distances ranging from 3.11–3.40 Å. There are a spread of Ca–Al bond distances ranging from 3.15–3.39 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ca, one Ga, and three equivalent Al atoms. The Ga–Ga bond length is 2.68 Å. There are two shorter (2.67 Å) and one longer (2.78 Å) Ga–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent Ca, three equivalent Ga, and one Al atom. The Al–Al bond length is 2.70 Å.
DOI: 10.17188/1757125
title: Materials Data on Co2O3F 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: 10.17188/1757126
title: Materials Data on Li2TlSb by Materials Project

description: Li2TlSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2TlSb ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to one Tl1+ and one Sb3- atom. The Li–Tl bond length is 2.91 Å. The Li–Sb bond length is 2.72 Å. Tl1+ is bonded in a linear geometry to two equivalent Li1+ atoms. Sb3- is bonded in a linear geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1757127
title: Materials Data on La2Si3 by Materials Project

description: La2Si3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of La–Si bond distances ranging from 3.12–3.29 Å. In the second La2+ site, La2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of La–Si bond distances ranging from 3.15–3.27 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to six La2+ and one Si+1.33- atom. The Si–Si bond length is 2.35 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six La2+ and three Si+1.33- atoms.
DOI: 10.17188/1757128
title: Materials Data on BaNb4Bi4PbO18 by Materials Project

description: BaNb4PbBi4O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.02 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with four equivalent PbO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.59–3.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.46 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Nb5+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nb5+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two Nb5+, and one Pb2+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Nb5+, and one Pb2+ atom.
DOI: 10.17188/1757129
title: Materials Data on Ca3V3(NiO6)2 by Materials Project

description: Ca3V3(NiO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.55 Å) Ca–O bond lengths. V+4.67+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–O bond lengths are 1.77 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Ni–O bond lengths are 2.09 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V+4.67+, and one Ni2+ atom.
DOI: 10.17188/1757131
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr is bonded to three equivalent Sr and nine Mg atoms to form distorted SrSr3Mg9 cuboctahedra that share corners with nine equivalent SrSr3Mg9 cuboctahedra, corners with nine equivalent MgSr6Mg6 cuboctahedra, edges with six equivalent SrSr3Mg9 cuboctahedra, faces with three equivalent MgSr6Mg6 cuboctahedra, and faces with five equivalent SrSr3Mg9 cuboctahedra. All Sr–Sr bond lengths are 3.66 Å. There are six shorter (3.61 Å) and three longer (3.66 Å) Sr–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Sr and four Mg atoms. There are two shorter (3.16 Å) and two longer (3.35 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to six equivalent Sr and six equivalent Mg atoms to form MgSr6Mg6 cuboctahedra that share corners with eighteen equivalent SrSr3Mg9 cuboctahedra, edges with six equivalent MgSr6Mg6 cuboctahedra, faces with two equivalent MgSr6Mg6 cuboctahedra, and faces with six equivalent SrSr3Mg9 cuboctahedra.
DOI: 10.17188/1757132
title: Materials Data on K4Mo2H6S2O9 by Materials Project

description: K4Mo2H6S2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one S2- and five O2- atoms. The K–S bond length is 3.44 Å. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one H1+, two equivalent S2-, and five O2- atoms. The K–H bond length is 3.09 Å. There are one shorter (3.36 Å) and one longer (3.55 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. Mo6+ is bonded in a tetrahedral geometry to one S2- and three O2- atoms. The Mo–S bond length is 2.26 Å. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom.
DOI: 10.17188/1757133
title: Materials Data on LuAsSe by Materials Project

description: LuAsSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Lu–As bond distances ranging from 3.04–3.10 Å. There are a spread of Lu–Se bond distances ranging from 2.86–2.98 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.59–2.87 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Lu3+ atoms.
DOI: 10.17188/1757134
title: Materials Data on LiH2N by Materials Project

description: LiNH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to four equivalent N3- and four H1+ atoms. There are a spread of Li–N bond distances ranging from 2.11–2.24 Å. There are two shorter (2.13 Å) and two longer (2.21 Å) Li–H bond lengths. N3- is bonded in a 1-coordinate geometry to four equivalent Li1+ and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.34 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent Li1+ and two equivalent N3- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Li1+ and one N3- atom.
DOI: 10.17188/1757135
title: Materials Data on Sr3(FeN2)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: 10.17188/1757136
title: Materials Data on Cs2TlRhF6 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: 10.17188/1757137
title: Materials Data on ErZr6(PO4)9 by Materials Project

description: ErZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.36 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 (2.25 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 (2.08 Å) and three longer (2.13 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 24–48°. 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 26–28°. 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 Er3+, 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.