cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664997
title: Materials Data on LiMnSnO4 by Materials Project

description: LiMnSnO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.99 Å) and two longer (2.00 Å) Sn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Sn4+ atom.
DOI: 10.17188/1664998
title: Materials Data on Ti6Ga16Os7 by Materials Project

description: Ti6Os7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.73 Å) and four longer (2.80 Å) Ti–Ga bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to eight Ga atoms to form distorted edge-sharing OsGa8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.65 Å) Os–Ga bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Os–Ga bond lengths are 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Os atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Ti and four Os atoms.
DOI: 10.17188/1664999
title: Materials Data on K2InAgBr6 by Materials Project

description: K2AgInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.92 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.83 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one In3+ atom.
DOI: 10.17188/1665000
title: Materials Data on Sr2Al3In by Materials Project

description: Sr2InAl3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent In and nine Al atoms. There are one shorter (3.49 Å) and two longer (3.61 Å) Sr–In bond lengths. There are a spread of Sr–Al bond distances ranging from 3.29–3.60 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent In and nine Al atoms. There are two shorter (3.32 Å) and one longer (3.42 Å) Sr–In bond lengths. There are a spread of Sr–Al bond distances ranging from 3.35–3.71 Å. In is bonded in a 10-coordinate geometry to six Sr and four Al atoms. There are a spread of In–Al bond distances ranging from 2.88–3.00 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to six Sr, two equivalent In, and two Al atoms. The Al–Al bond length is 2.74 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms.
DOI: 10.17188/1665001
title: Materials Data on Rb2NdI5 by Materials Project

description: Rb2NdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.73–4.05 Å. Nd3+ is bonded to seven I1- atoms to form distorted edge-sharing NdI7 pentagonal bipyramids. There are a spread of Nd–I bond distances ranging from 3.18–3.29 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Nd3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Nd3+ atoms. In the third I1- site, I1- is bonded to four equivalent Rb1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IRb4Nd trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent Rb1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IRb4Nd trigonal bipyramids.
DOI: 10.17188/1665003
title: Materials Data on Li4(NiO2)5 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: 10.17188/1665004
title: Materials Data on Na2TlCuBr6 by Materials Project

description: (Na)2CuTlBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuTlBr6 framework. In the CuTlBr6 framework, Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.57 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.85 Å. Br1- is bonded in a linear geometry to one Cu1+ and one Tl3+ atom.
DOI: 10.17188/1665006
title: Materials Data on Hg3Pt by Materials Project

description: PtHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt is bonded to twelve equivalent Hg atoms to form PtHg12 cuboctahedra that share corners with twelve equivalent PtHg12 cuboctahedra, edges with twenty-four equivalent HgHg8Pt4 cuboctahedra, faces with six equivalent PtHg12 cuboctahedra, and faces with twelve equivalent HgHg8Pt4 cuboctahedra. All Pt–Hg bond lengths are 3.07 Å. Hg is bonded to four equivalent Pt and eight equivalent Hg atoms to form HgHg8Pt4 cuboctahedra that share corners with twelve equivalent HgHg8Pt4 cuboctahedra, edges with eight equivalent PtHg12 cuboctahedra, edges with sixteen equivalent HgHg8Pt4 cuboctahedra, faces with four equivalent PtHg12 cuboctahedra, and faces with fourteen equivalent HgHg8Pt4 cuboctahedra. All Hg–Hg bond lengths are 3.07 Å.
DOI: 10.17188/1665007
title: Materials Data on Li5Mn2Co3O10 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: 10.17188/1665008
title: Materials Data on TiTl3 by Materials Project

description: TiTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Tl atoms to form TiTl12 cuboctahedra that share corners with twelve equivalent TiTl12 cuboctahedra, edges with twenty-four equivalent TlTi4Tl8 cuboctahedra, faces with six equivalent TiTl12 cuboctahedra, and faces with twelve equivalent TlTi4Tl8 cuboctahedra. All Ti–Tl bond lengths are 3.25 Å. Tl is bonded to four equivalent Ti and eight equivalent Tl atoms to form TlTi4Tl8 cuboctahedra that share corners with twelve equivalent TlTi4Tl8 cuboctahedra, edges with eight equivalent TiTl12 cuboctahedra, edges with sixteen equivalent TlTi4Tl8 cuboctahedra, faces with four equivalent TiTl12 cuboctahedra, and faces with fourteen equivalent TlTi4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.25 Å.
DOI: 10.17188/1665009
title: Materials Data on MgZn4O5 by Materials Project

description: MgZn4O5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Mg–O bond lengths. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six MgO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. The O–Zn bond length is 2.01 Å. In the fourth O2- site, O2- is bonded to three equivalent Mg2+ and one Zn2+ atom to form corner-sharing OMg3Zn tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Mg2+ and one Zn2+ atom to form corner-sharing OMg3Zn tetrahedra. In the sixth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventh O2- site, O2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra.
DOI: 10.17188/1665010
title: Materials Data on MgGe5 by Materials Project

description: MgGe5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ge atoms to form a mixture of face and edge-sharing MgGe12 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.04 Å) Mg–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms. In the second Ge site, Ge is bonded in a distorted water-like geometry to two equivalent Mg atoms.
DOI: 10.17188/1665012
title: Materials Data on MgMoWS4 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: 10.17188/1665013
title: Materials Data on PrFeGe3 by Materials Project

description: PrFeGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to five equivalent Fe and twelve Ge atoms. There are one shorter (3.34 Å) and four longer (3.49 Å) Pr–Fe bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.13–3.35 Å. Fe is bonded in a 5-coordinate geometry to five equivalent Pr and five Ge atoms. There are one shorter (2.27 Å) and four longer (2.35 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Pr, one Fe, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.84 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Fe, and two equivalent Ge atoms.
DOI: 10.17188/1665014
title: Materials Data on CsU2H(C2O7)2 by Materials Project

description: CsU2H(C2O7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.50 Å. U5+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U5+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U5+, and one C4+ atom.
DOI: 10.17188/1665015
title: Materials Data on FeH16C4N2Cl5 by Materials Project

description: (FeCl4)2((CH3)2NH2)4Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules, four hydrochloric acid molecules, and four tetrachloroiron molecules.
DOI: 10.17188/1665016
title: Materials Data on Mg2CClO7 by Materials Project

description: Mg2CO7Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.71 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Mg and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one C atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one O, and one Cl atom. The O–Cl bond length is 2.17 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1665017
title: Materials Data on TiSb(PO4)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: 10.17188/1665018
title: Materials Data on H(WO3)4 by Materials Project

description: (WO3)8H2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional and consists of two dihydrogen molecules and one WO3 framework. In the WO3 framework, W+5.75+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.83–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms.
DOI: 10.17188/1665019
title: Materials Data on Ba3Mn2RuO9 by Materials Project

description: Ba3Mn2RuO9 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ba–O bond distances ranging from 2.92–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.92–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one MnO6 octahedra, and a faceface with one RuO6 octahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Mn–O bond length. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn3+, and one Ru6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn3+, and one Ru6+ atom.
DOI: 10.17188/1665021
title: Materials Data on NaZnBP2O11 by Materials Project

description: NaZnBP2O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.38 Å) Na–O bond lengths. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.49 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.30 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.