cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715937
title: Materials Data on Ba3(AlAs2)2 by Materials Project

description: Ba3Al2As4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form distorted BaAs6 pentagonal pyramids that share corners with four equivalent BaAs6 octahedra, corners with four equivalent BaAs6 pentagonal pyramids, corners with six equivalent AlAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with three equivalent BaAs6 pentagonal pyramids, edges with three equivalent AlAs4 tetrahedra, and a faceface with one BaAs6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–89°. There are a spread of Ba–As bond distances ranging from 3.25–3.61 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with eight equivalent BaAs6 pentagonal pyramids, corners with eight equivalent AlAs4 tetrahedra, edges with four equivalent BaAs6 pentagonal pyramids, edges with two equivalent AlAs4 tetrahedra, and faces with two equivalent BaAs6 octahedra. There are a spread of Ba–As bond distances ranging from 3.26–3.47 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with four equivalent BaAs6 octahedra, corners with six equivalent BaAs6 pentagonal pyramids, an edgeedge with one BaAs6 octahedra, edges with three equivalent BaAs6 pentagonal pyramids, and edges with two equivalent AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Al–As bond distances ranging from 2.50–2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Al3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1715938
title: Materials Data on Cr2TeSe by Materials Project

description: Cr2TeSe is Caswellsilverite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cr2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing CrTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Cr–Te bond lengths are 2.83 Å. All Cr–Se bond lengths are 2.74 Å. Te2- is bonded to six equivalent Cr2+ atoms to form distorted edge-sharing TeCr6 pentagonal pyramids. Se2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.
DOI: 10.17188/1715940
title: Materials Data on Rb3CoCl5 by Materials Project

description: Rb3CoCl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are two shorter (3.59 Å) and eight longer (3.73 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–3.56 Å. Co2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Co–Cl bond lengths are 2.25 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Rb1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded to six Rb1+ atoms to form corner-sharing ClRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.
DOI: 10.17188/1715941
title: Materials Data on Cs2TbO3 by Materials Project

description: Cs2TbO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.35 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to five O2- atoms to form distorted edge-sharing TbO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.13–2.28 Å. In the second Tb4+ site, Tb4+ is bonded to five O2- atoms to form distorted edge-sharing TbO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.13–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Tb4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Tb4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Tb4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Tb4+ atoms.
DOI: 10.17188/1715943
title: Materials Data on U3W2O17F2 by Materials Project

description: U3W2O17F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six O and one F atom to form distorted UO6F pentagonal bipyramids that share corners with three equivalent WO6 octahedra, a cornercorner with one UO6F pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO6F pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of U–O bond distances ranging from 1.79–2.47 Å. The U–F bond length is 2.27 Å. In the second U site, U is bonded to five O and two equivalent F atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two equivalent WO6 octahedra and an edgeedge with one UO5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 20°. There are a spread of U–O bond distances ranging from 1.80–2.43 Å. Both U–F bond lengths are 2.33 Å. W is bonded to six O atoms to form distorted WO6 octahedra that share corners with four UO6F pentagonal bipyramids, an edgeedge with one WO6 octahedra, and an edgeedge with one UO6F pentagonal bipyramid. There are a spread of W–O bond distances ranging from 1.81–2.12 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W 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 bent 150 degrees geometry to one U and one W atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent U and one W atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one W atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two equivalent W atoms. There are two inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent U atoms. In the second F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms.
DOI: 10.17188/1715944
title: Materials Data on Ti2Zn3(SiO4)3 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: 10.17188/1715945
title: Materials Data on Cs2CdI4 by Materials Project

description: Cs2CdI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.88–4.53 Å. Cd2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Cd–I bond distances ranging from 2.81–2.85 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four Cs1+ and one Cd2+ atom.
DOI: 10.17188/1715946
title: Materials Data on Hf9Re4B by Materials Project

description: Hf9Re4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one B atom. There are a spread of Hf–Re bond distances ranging from 2.93–3.05 Å. The Hf–B bond length is 2.56 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one B atom. Both Hf–Re bond lengths are 2.83 Å. The Hf–B bond length is 3.02 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.68 Å) and two longer (2.80 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1715947
title: Materials Data on Y3LuCr4O16 by Materials Project

description: LuY3Cr4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.40 Å) Lu–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.44 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the third Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. All Cr–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom.
DOI: 10.17188/1715948
title: Materials Data on Li2Ni(PO3)4 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: 10.17188/1715949
title: Materials Data on In2CuAg(SnS4)2 by Materials Project

description: AgCuIn2(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Ag–S bond lengths are 2.49 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.38 Å) and two longer (2.39 Å) Cu–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, one In3+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SInAgSn2 trigonal pyramids. In the second S2- site, S2- is bonded to one Ag1+, two equivalent In3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SIn2AgSn trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one In3+, and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, two equivalent In3+, and one Sn4+ atom.
DOI: 10.17188/1715950
title: Materials Data on Nb3WSe8 by Materials Project

description: Nb3WSe8 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Nb3WSe8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent WSe6 pentagonal pyramids and edges with four NbSe6 pentagonal pyramids. There are two shorter (2.61 Å) and four longer (2.62 Å) Nb–Se bond lengths. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.62 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent WSe6 pentagonal pyramids and edges with four NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.60–2.64 Å. W2+ is bonded to six Se2- atoms to form distorted WSe6 pentagonal pyramids that share edges with two equivalent WSe6 pentagonal pyramids and edges with four NbSe6 pentagonal pyramids. There are one shorter (2.57 Å) and five longer (2.58 Å) W–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one W2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.67+ and two equivalent W2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one W2+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.67+ atoms.
DOI: 10.17188/1715951
title: Materials Data on Ba4PrSm(Cu3O7)2 by Materials Project

description: Ba4SmPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Sm–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.51 Å) Pr–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.27 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1715952
title: Materials Data on TbCu(WO4)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: 10.17188/1715954
title: Materials Data on Ba4PrEu(Cu3O7)2 by Materials Project

description: Ba4EuPr(Cu3O7)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Eu–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Pr–O bond lengths. There are two inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Eu3+, one Pr4+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1715955
title: Materials Data on KEr(CO3)2 by Materials Project

description: KEr(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.22 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.48 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, one Er3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Er3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Er3+, and one C4+ atom.
DOI: 10.17188/1715956
title: Materials Data on RbTbP2O7 by Materials Project

description: RbTbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.59 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.22–2.31 Å. 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 three equivalent TbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Tb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Tb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Tb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Tb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Tb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Tb3+, and one P5+ atom.