cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725010
title: Materials Data on Cr(OF)3 by Materials Project

description: Cr(OF)3 is Protactinium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Cr(OF)3 cluster. Cr is bonded in a distorted single-bond geometry to three O and two F atoms. There are a spread of Cr–O bond distances ranging from 1.14–2.41 Å. There are one shorter (2.08 Å) and one longer (2.51 Å) Cr–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a 3-coordinate geometry to one Cr and two F atoms. There is one shorter (1.96 Å) and one longer (2.03 Å) O–F bond length. In the third O site, O is bonded in a single-bond geometry to one Cr atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Cr and one O atom. In the second F site, F is bonded in a 1-coordinate geometry to one O atom. In the third F site, F is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1725011
title: Materials Data on PrV2O2 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: 10.17188/1725012
title: Materials Data on LaNdC4 by Materials Project

description: NdLaC4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.61 Å) and eight longer (2.83 Å) Nd–C bond lengths. La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.61 Å) and eight longer (2.83 Å) La–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Nd3+, one La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1725013
title: Materials Data on MnP4O11 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: 10.17188/1725014
title: Materials Data on CuP2(HO)4 by Materials Project

description: CuP2(HO)4 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuP2(HO)4 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.93 Å) and four longer (2.22 Å) Cu–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P1+ atom.
DOI: 10.17188/1725015
title: Materials Data on FeSiMo by Materials Project

description: FeMoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.70–2.82 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.65–2.85 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four equivalent Fe2+ and two equivalent Si4- atoms. There are two shorter (2.26 Å) and two longer (2.43 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.34 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.34 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.31 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+, two equivalent Fe2+, and four Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SiFe2Si4Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.55 Å. In the second Si4- site, Si4- is bonded to six Mo2+, four Fe2+, and two equivalent Si4- atoms to form distorted SiFe4Si2Mo6 cuboctahedra that share corners with four equivalent SiFe2Si4Mo6 cuboctahedra, edges with six equivalent SiFe4Si2Mo6 cuboctahedra, and faces with eight SiFe2Si4Mo6 cuboctahedra.
DOI: 10.17188/1725016
title: Materials Data on GdAl3Cu by Materials Project

description: Al3CuGd crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Gd–Cu bond lengths are 3.24 Å. There are four shorter (3.10 Å) and eight longer (3.37 Å) Gd–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Gd and five Al atoms. There are one shorter (2.35 Å) and four longer (2.44 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Gd and one Cu atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Gd and two equivalent Cu atoms.
DOI: 10.17188/1725017
title: Materials Data on CsRbAu2 by Materials Project

description: CsRbAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsRbAu2 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a linear geometry to two equivalent Au1- atoms. Both Cs–Au bond lengths are 3.34 Å. Rb1+ is bonded in a linear geometry to two equivalent Au1- atoms. Both Rb–Au bond lengths are 3.23 Å. Au1- is bonded in a linear geometry to one Cs1+ and one Rb1+ atom.
DOI: 10.5281/zenodo.4490845
title: manual large-variance clone validation results

description: Manual large-variance clone validation results
DOI: 10.17188/1725019
title: Materials Data on SmCuSn by Materials Project

description: SmCuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of edge and face-sharing SmCu6Sn6 cuboctahedra. All Sm–Cu bond lengths are 3.25 Å. All Sm–Sn bond lengths are 3.25 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cu atoms.
DOI: 10.5281/zenodo.4441354
title: manual large-variance clone validation results

description: Manual large-variance clone validation results
DOI: 10.17188/1725020
title: Materials Data on NpSbPd2 by Materials Project

description: NpPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Np–Pd bond lengths are 2.93 Å. All Np–Sb bond lengths are 3.39 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Np and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.93 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Np and eight equivalent Pd atoms.
DOI: 10.17188/1725021
title: Materials Data on Fe2Si by Materials Project

description: Fe2Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to four equivalent Fe2+ and four equivalent Si4- atoms. All Fe–Fe bond lengths are 2.45 Å. All Fe–Si bond lengths are 2.38 Å. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Fe–Si bond lengths are 2.42 Å. In the third Fe2+ site, Fe2+ is bonded in a 10-coordinate geometry to eight equivalent Fe2+ and two equivalent Si4- atoms. Both Fe–Si bond lengths are 2.77 Å. Si4- is bonded in a distorted body-centered cubic geometry to nine Fe2+ atoms.
DOI: 10.17188/1725022
title: Materials Data on Mg2Mn3NiS8 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: 10.17188/1725025
title: Materials Data on CuPbO2 by Materials Project

description: CuPbO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.36 Å. O2- is bonded to two equivalent Cu2+ and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OCu2Pb2 tetrahedra.
DOI: 10.17188/1725027
title: Materials Data on Sr2Co(CO)2 by Materials Project

description: Sr2Co(CO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent C1- and four equivalent O2- atoms. All Sr–C bond lengths are 3.03 Å. All Sr–O bond lengths are 2.56 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.95 Å. C1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one C1- atom. The C–C bond length is 1.26 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1725028
title: Materials Data on EuAu by Materials Project

description: EuAu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Eu–Au bond distances ranging from 3.19–3.27 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Eu atoms.
DOI: 10.17188/1725029
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm 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 50°. There are four shorter (2.86 Å) and two longer (2.88 Å) Ce–Se bond lengths. Se2- is bonded in a distorted trigonal planar geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1725030
title: Materials Data on TiGeOs by Materials Project

description: TiOsGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Os and five Ge atoms. Both Ti–Os bond lengths are 2.88 Å. There are two shorter (2.66 Å) and three longer (2.68 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 9-coordinate geometry to four Os and five Ge atoms. There are two shorter (2.83 Å) and two longer (2.86 Å) Ti–Os bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.68–2.75 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Os and five Ge atoms. There are four shorter (2.77 Å) and two longer (2.91 Å) Ti–Os bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.69–3.02 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to four Ti and four Ge atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Os–Ge bond lengths. In the second Os site, Os is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.48–2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three Ti and six Os atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Os atoms.
DOI: 10.17188/1725032
title: Materials Data on Li2VF4 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: 10.17188/1725034
title: Materials Data on PrGa3Co10 by Materials Project

description: PrCo10Ga3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Co and six Ga atoms. There are a spread of Pr–Co bond distances ranging from 3.27–3.40 Å. There are a spread of Pr–Ga bond distances ranging from 3.27–3.30 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded to ten Co and two equivalent Ga atoms to form face-sharing CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.44 Å. Both Co–Ga bond lengths are 2.47 Å. In the second Co site, Co is bonded to eight Co and four Ga atoms to form a mixture of corner and face-sharing CoGa4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.49 Å. All Co–Ga bond lengths are 2.47 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.77 Å. There are one shorter (2.45 Å) and two longer (2.49 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded to two equivalent Pr, eight Co, and two Ga atoms to form distorted CoPr2Ga2Co8 cuboctahedra that share corners with five CoGa4Co8 cuboctahedra and faces with five CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.53 Å. There are one shorter (2.44 Å) and one longer (2.46 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.70 Å. There are one shorter (2.40 Å) and two longer (2.49 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, six Co, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.58 Å) Co–Co bond lengths. There are two shorter (2.41 Å) and two longer (2.47 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.71 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.58 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are one shorter (2.50 Å) and one longer (2.66 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.52–2.61 Å. In the ninth Co site, Co is bonded to two equivalent Pr, nine Co, and one Ga atom to form a mixture of distorted corner and face-sharing CoPr2GaCo9 cuboctahedra. The Co–Ga bond length is 2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Pr and nine Co atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr and ten Co atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Pr and nine Co atoms.
DOI: 10.17188/1725035
title: Materials Data on Fe6O5F7 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: 10.17188/1725036
title: Materials Data on Nb8PtSe20 by Materials Project

description: Nb8PtSe20 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb8PtSe20 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent NbSe7 pentagonal bipyramids and edges with four NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.64 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.86 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nb–Se bond distances ranging from 2.67–2.83 Å. Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pt–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.75+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.75+ and one Pt2+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+4.75+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.75+ atoms.
DOI: 10.17188/1725037
title: Materials Data on Cd(CoO2)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: 10.17188/1725038
title: Materials Data on Cs2AsAuCl6 by Materials Project

description: Cs2AuAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Au1- is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.73 Å. As5+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.54 Å. Cl1- is bonded to four equivalent Cs1+, one Au1-, and one As5+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4AsAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1725039
title: Materials Data on Rb3Pu by Materials Project

description: Rb3Pu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to four equivalent Pu atoms. There are two shorter (4.27 Å) and two longer (4.71 Å) Rb–Pu bond lengths. Pu is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing PuRb12 cuboctahedra.
DOI: 10.17188/1725040
title: Materials Data on BaNa2Sr by Materials Project

description: Na2BaSr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2BaSr ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to one Ba and one Sr atom. The Na–Ba bond length is 3.95 Å. The Na–Sr bond length is 3.86 Å. Ba is bonded in a linear geometry to two equivalent Na atoms. Sr is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1725041
title: Materials Data on Na2P2O7 by Materials Project

description: Na2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.67 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 NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two P atoms.