cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276809
title: Materials Data on Mn(C2N3)2 by Materials Project

description: Mn(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.16 Å) and two longer (2.39 Å) Mn–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C4+ atoms.
DOI: 10.17188/1276811
title: Materials Data on CsPbF3 by Materials Project

description: PbCsF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent PbF6 octahedra. All Cs–F bond lengths are 3.47 Å. Pb2+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.45 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing FCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1276813
title: Materials Data on K3Nb2Ag3S8 by Materials Project

description: K3Nb2Ag3S8 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 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.59 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.51–3.64 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with three AgS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.29–2.34 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Nb5+, and two Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Nb5+, and one Ag1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one Ag1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, one Nb5+, and two Ag1+ atoms.
DOI: 10.17188/1276814
title: Materials Data on RuOF4 by Materials Project

description: RuOF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four RuOF4 clusters. Ru6+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Ru–O bond length is 1.64 Å. There are a spread of Ru–F bond distances ranging from 1.87–1.93 Å. O2- is bonded in a single-bond geometry to one Ru6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom.
DOI: 10.17188/1276815
title: Materials Data on Cs2Te10Mo9 by Materials Project

description: Cs2Mo9Te10 crystallizes in the trigonal R-3 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 ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.13 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.90 Å. In the second Mo2+ site, Mo2+ is bonded to five Te2- atoms to form a mixture of edge and corner-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.93 Å. In the third Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo2+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo2+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo2+ atoms.
DOI: 10.17188/1276816
title: Materials Data on VPO5 (SG:135) 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: 10.17188/1276817
title: Materials Data on Cs2Xe(BrF7)4 by Materials Project

description: XeCs2Br3F23BrF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four BrF5 clusters and one XeCs2Br3F23 framework. In each BrF5 cluster, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.77–1.84 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a single-bond geometry to one Br atom. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the XeCs2Br3F23 framework, Xe is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 2.08–2.17 Å. Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.32 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.75 Å) and four longer (1.84 Å) Br–F bond length. In the second Br site, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.76–1.85 Å. There are thirteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one Br atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the seventh F site, F is bonded in a single-bond geometry to one Br atom. In the eighth F site, F is bonded in a single-bond geometry to one Br atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom.
DOI: 10.17188/1276819
title: Materials Data on CsB5O8 by Materials Project

description: CsB5O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.46 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms.
DOI: 10.17188/1276820
title: Materials Data on Mn2P2C12S(O2F3)4 (SG:33) 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: 10.17188/1276821
title: Materials Data on Ba5Eu8Zn4O21 by Materials Project

description: Ba5Eu8Zn4O21 crystallizes in the tetragonal I4/m 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 2.69–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.92 Å) and eight longer (2.99 Å) Ba–O bond lengths. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with three EuO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent EuO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent EuO7 pentagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.38–2.47 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent EuO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five EuO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.34–2.60 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four EuO7 pentagonal bipyramids, edges with three EuO7 pentagonal bipyramids, and a faceface with one EuO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Eu3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Eu3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Eu3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4EuZn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Eu3+ atoms to form distorted corner-sharing OBa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276825
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1276826
title: Materials Data on K2U2WO10 (SG:14) 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: 10.17188/1276827
title: Materials Data on Sr13Al6Si8O by Materials Project

description: Sr13Al6Si8O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Al and five Si atoms. Both Sr–Al bond lengths are 3.36 Å. There are a spread of Sr–Si bond distances ranging from 3.29–3.39 Å. In the second Sr site, Sr is bonded in a single-bond geometry to four Al, four Si, and one O atom. There are two shorter (3.42 Å) and two longer (3.44 Å) Sr–Al bond lengths. There are two shorter (3.44 Å) and two longer (3.47 Å) Sr–Si bond lengths. The Sr–O bond length is 2.50 Å. In the third Sr site, Sr is bonded to eight Al and four Si atoms to form a mixture of edge and face-sharing SrAl8Si4 cuboctahedra. There are a spread of Sr–Al bond distances ranging from 3.44–3.48 Å. There are two shorter (3.57 Å) and two longer (3.61 Å) Sr–Si bond lengths. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Al and five Si atoms. Both Sr–Al bond lengths are 3.31 Å. There are a spread of Sr–Si bond distances ranging from 3.25–3.41 Å. In the fifth Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Al and five Si atoms. Both Sr–Al bond lengths are 3.29 Å. There are a spread of Sr–Si bond distances ranging from 3.29–3.40 Å. In the sixth Sr site, Sr is bonded in a distorted single-bond geometry to five Si and one O atom. There are four shorter (3.41 Å) and one longer (3.75 Å) Sr–Si bond lengths. The Sr–O bond length is 2.89 Å. In the seventh Sr site, Sr is bonded in a linear geometry to four Si and two equivalent O atoms. There are two shorter (3.41 Å) and two longer (3.42 Å) Sr–Si bond lengths. Both Sr–O bond lengths are 2.42 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to six Sr, one Al, and two Si atoms. The Al–Al bond length is 2.59 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to six Sr, one Al, and two Si atoms. The Al–Al bond length is 2.59 Å. There are one shorter (2.50 Å) and one longer (2.53 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to six Sr, one Al, and two Si atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Al–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to seven Sr and two Al atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to seven Sr and two Al atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Al atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Al atom. O is bonded to six Sr atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276828
title: Materials Data on NiAs2S6N4(OF2)8 (SG:14) 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: 10.17188/1276829
title: Materials Data on Cu2Te2Cl2O5 by Materials Project

description: Cu2Te2O5Cl2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.65 Å. The Cu–Cl bond length is 2.24 Å. Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two equivalent Te4+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1276830
title: Materials Data on Dy5SbAu2 by Materials Project

description: Dy5Au2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted trigonal planar geometry to one Au and two equivalent Sb atoms. The Dy–Au bond length is 2.91 Å. Both Dy–Sb bond lengths are 3.12 Å. In the second Dy site, Dy is bonded in a square co-planar geometry to four equivalent Au atoms. All Dy–Au bond lengths are 2.91 Å. Au is bonded to four Dy and one Au atom to form distorted corner-sharing AuDy4Au trigonal bipyramids. The Au–Au bond length is 2.67 Å. Sb is bonded in a 8-coordinate geometry to eight equivalent Dy atoms.
DOI: 10.17188/1276833
title: Materials Data on TaNO by Materials Project

description: TaON crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TaN4O2 octahedra. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Ta–N bond distances ranging from 1.93–2.22 Å. There are one shorter (1.93 Å) and one longer (2.36 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are one shorter (1.97 Å) and two longer (2.21 Å) Ta–N bond lengths. There is one shorter (1.94 Å) and two longer (1.99 Å) Ta–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second N3- site, N3- is bonded to four Ta5+ atoms to form a mixture of distorted edge and corner-sharing NTa4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.
DOI: 10.17188/1276834
title: Materials Data on NaCuPO4 by Materials Project

description: NaCuPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one P5+ atom to form distorted corner-sharing ONa2CuP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu2+, and one P5+ atom.