cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207953
title: Materials Data on Ta by Materials Project

description: Ta is beta Uranium structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.77–3.09 Å. In the second Ta site, Ta is bonded to twelve Ta atoms to form a mixture of corner, edge, and face-sharing TaTa12 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.81–3.15 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to fourteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–3.36 Å. In the fourth Ta site, Ta is bonded in a 2-coordinate geometry to fifteen Ta atoms. There are a spread of Ta–Ta bond distances ranging from 3.04–3.40 Å. In the fifth Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Ta–Ta bond lengths. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to fourteen Ta atoms.
DOI: 10.17188/1207955
title: Materials Data on BaAl2O4 by Materials Project

description: BaAl2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Al3+ atoms.
DOI: 10.17188/1207956
title: Materials Data on BaYMnCoO5 by Materials Project

description: YBaMnCoO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO5 square pyramids, and faces with four equivalent CoO5 square pyramids. There are four shorter (2.78 Å) and eight longer (3.16 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.43 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.97 Å) and one longer (2.06 Å) Mn–O bond lengths. Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.04 Å) and one longer (2.09 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Mn2+, and one Co3+ atom to form a mixture of edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, one Mn2+, and one Co3+ atom.
DOI: 10.17188/1207957
title: Materials Data on Cs2RbZrOF5 by Materials Project

description: Cs2RbZrOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent O2- and ten F1- atoms to form CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, faces with four equivalent RbOF5 octahedra, and faces with four equivalent ZrOF5 octahedra. Both Cs–O bond lengths are 3.43 Å. There are a spread of Cs–F bond distances ranging from 3.39–3.48 Å. Rb1+ is bonded to one O2- and five F1- atoms to form RbOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Rb–O bond length is 2.77 Å. There are four shorter (2.73 Å) and one longer (2.79 Å) Rb–F bond lengths. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent RbOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Zr–O bond length is 1.89 Å. There are four shorter (2.10 Å) and one longer (2.25 Å) Zr–F bond lengths. O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Rb1+, and one Zr4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Rb1+, and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Zr4+ atom.
DOI: 10.17188/1207959
title: Materials Data on BaLaTaZnO6 by Materials Project

description: LaBaZnTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Ba–O bond lengths are 2.89 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent ZnO6 octahedra. All La–O bond lengths are 2.89 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ZnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ta5+, and one Zn2+ atom.
DOI: 10.17188/1207960
title: Materials Data on UAs2Pd by Materials Project

description: UPdAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.92 Å) and four longer (3.01 Å) U–As bond lengths. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.70 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent As3- atoms. All As–As bond lengths are 2.83 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent U4+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1207961
title: Materials Data on USb2Pd by Materials Project

description: UPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.16 Å) and four longer (3.27 Å) U–Sb bond lengths. Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.78 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.09 Å.
DOI: 10.17188/1207962
title: Materials Data on Ca2RuO4 by Materials Project

description: Ca2RuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.67 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (1.96 Å) and two longer (2.09 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Ru4+ atom to form OCa5Ru octahedra that share corners with five equivalent OCa5Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with eight equivalent OCa5Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ru4+ atoms to form distorted OCa2Ru2 tetrahedra that share corners with six equivalent OCa5Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with four equivalent OCa5Ru octahedra, and an edgeedge with one OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°.
DOI: 10.17188/1207965
title: Materials Data on DyNi2 by Materials Project

description: DyNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Dy–Ni bond lengths are 2.97 Å. Ni is bonded to six equivalent Dy and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiDy6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å.
DOI: 10.17188/1207966
title: Materials Data on Sm2CuO4 by Materials Project

description: Sm2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.68 Å) Sm–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ and two equivalent Cu2+ atoms to form distorted OSm4Cu2 octahedra that share corners with two equivalent OSm4Cu2 octahedra, corners with twelve equivalent OSm4 tetrahedra, edges with two equivalent OSm4Cu2 octahedra, edges with two equivalent OSm4 tetrahedra, and faces with four equivalent OSm4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve equivalent OSm4Cu2 octahedra, corners with four equivalent OSm4 tetrahedra, edges with two equivalent OSm4Cu2 octahedra, and edges with four equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°.
DOI: 10.17188/1207967
title: Materials Data on Nb3Co4B7 by Materials Project

description: Nb3Co4B7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to eight B+2.14- atoms to form NbB8 hexagonal bipyramids that share corners with four equivalent CoB4 tetrahedra, edges with six equivalent CoB4 tetrahedra, and faces with two equivalent NbB8 hexagonal bipyramids. There are four shorter (2.46 Å) and four longer (2.51 Å) Nb–B bond lengths. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a distorted q4 geometry to nine B+2.14- atoms. There are a spread of Nb–B bond distances ranging from 2.40–2.51 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Co–B bond distances ranging from 2.18–2.26 Å. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five B+2.14- atoms. There are one shorter (2.05 Å) and four longer (2.10 Å) Co–B bond lengths. In the third Co2+ site, Co2+ is bonded to four B+2.14- atoms to form CoB4 tetrahedra that share corners with two equivalent NbB8 hexagonal bipyramids, corners with two equivalent CoB4 tetrahedra, edges with three equivalent NbB8 hexagonal bipyramids, and edges with two equivalent CoB4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.09 Å) Co–B bond lengths. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to three Nb+2.33+, five Co2+, and one B+2.14- atom. The B–B bond length is 1.87 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Nb+2.33+, two equivalent Co2+, and three B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.75–1.80 Å. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Nb+2.33+, three Co2+, and two equivalent B+2.14- atoms. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Nb+2.33+, three Co2+, and two B+2.14- atoms. The B–B bond length is 1.82 Å.
DOI: 10.17188/1207968
title: Materials Data on Lu2Fe14B by Materials Project

description: Lu2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Lu–Fe bond distances ranging from 3.01–3.34 Å. The Lu–B bond length is 2.84 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.96–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Lu and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLu2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Lu and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Lu and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Lu, seven Fe, and one B atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.04 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Lu, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Lu and eight Fe atoms to form a mixture of distorted face and corner-sharing FeLu4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Lu and six Fe atoms.
DOI: 10.17188/1207969
title: Materials Data on Na8Al6Si6SO28 (SG:195) 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: 10.17188/1207972
title: Materials Data on CeGeAu by Materials Project

description: CeAuGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ce is bonded to six equivalent Au and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing CeGe6Au6 cuboctahedra. There are three shorter (3.17 Å) and three longer (3.36 Å) Ce–Au bond lengths. There are three shorter (3.15 Å) and three longer (3.38 Å) Ce–Ge bond lengths. Au is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ge atoms. All Au–Ge bond lengths are 2.60 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Au atoms.
DOI: 10.17188/1207973
title: Materials Data on K2NaTiOF5 by Materials Project

description: K2NaTiOF5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K1+ is bonded to two equivalent O2- and ten F1- atoms to form KO2F10 cuboctahedra that share corners with twelve equivalent KO2F10 cuboctahedra, faces with six equivalent KO2F10 cuboctahedra, faces with four equivalent NaOF5 octahedra, and faces with four equivalent TiOF5 octahedra. Both K–O bond lengths are 3.00 Å. There are a spread of K–F bond distances ranging from 2.96–3.05 Å. Na1+ is bonded to one O2- and five F1- atoms to form NaOF5 octahedra that share corners with six equivalent TiOF5 octahedra and faces with eight equivalent KO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Na–O bond length is 2.37 Å. There are four shorter (2.28 Å) and one longer (2.29 Å) Na–F bond lengths. Ti4+ is bonded to one O2- and five F1- atoms to form TiOF5 octahedra that share corners with six equivalent NaOF5 octahedra and faces with eight equivalent KO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Ti–O bond length is 1.72 Å. There are four shorter (1.96 Å) and one longer (2.13 Å) Ti–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Ti4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Ti4+ atom.
DOI: 10.17188/1207974
title: Materials Data on BeS by Materials Project

description: BeS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent S2- atoms to form corner-sharing BeS4 tetrahedra. All Be–S bond lengths are 2.11 Å. S2- is bonded to four equivalent Be2+ atoms to form corner-sharing SBe4 tetrahedra.
DOI: 10.17188/1207975
title: Materials Data on Cs2ZrTlOF5 by Materials Project

description: Cs2ZrTlOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent O2- and ten F1- atoms to form CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, faces with four equivalent ZrOF5 octahedra, and faces with four equivalent TlOF5 octahedra. Both Cs–O bond lengths are 3.44 Å. There are a spread of Cs–F bond distances ranging from 3.39–3.47 Å. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent TlOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Zr–O bond length is 1.92 Å. There are four shorter (2.10 Å) and one longer (2.19 Å) Zr–F bond lengths. Tl1+ is bonded to one O2- and five F1- atoms to form TlOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Tl–O bond length is 2.57 Å. There are four shorter (2.77 Å) and one longer (2.91 Å) Tl–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Zr4+, and one Tl1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and one Tl1+ atom.
DOI: 10.17188/1207976
title: Materials Data on Na3PO4 by Materials Project

description: Na3PO4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with four equivalent NaO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one NaO4 tetrahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one NaO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and edges with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–69°. There are a spread of Na–O bond distances ranging from 2.43–2.71 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.30 Å. In the third Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO7 pentagonal bipyramids and corners with four equivalent PO4 tetrahedra. All Na–O bond lengths are 2.25 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.52 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with three equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 77°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one P5+ atom to form a mixture of distorted corner and edge-sharing ONa5P octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom.