cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743355
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Keatite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.75 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.74 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1743356
title: Materials Data on K2AlB5O14 by Materials Project

description: K2AlB5O14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one B atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one K atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one B atom. In the sixth O site, O is bonded in a water-like geometry to two K atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one B atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms.
DOI: 10.17188/1743357
title: Materials Data on AsBrKr2OF12 by Materials Project

description: Kr2OBrF6AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Kr2OBrF6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Kr2OBrF6 cluster, there are two inequivalent Kr sites. In the first Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.89 Å) and one longer (2.00 Å) Kr–F bond length. In the second Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Kr–F bond length. O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.59 Å. Br is bonded in a 5-coordinate geometry to one O and four F atoms. There are a spread of Br–F bond distances ranging from 1.79–2.37 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Kr atom. In the second F site, F is bonded in a single-bond geometry to one Kr atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Kr and one Br atom. 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 single-bond geometry to one Br atom. In the sixth F site, F is bonded in a distorted bent 120 degrees geometry to one Kr and one Br atom.
DOI: 10.17188/1743358
title: Materials Data on HI(ClO)4 by Materials Project

description: O2HO2ICl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules and two ICl4 clusters. In each ICl4 cluster, I is bonded in a square co-planar geometry to four equivalent Cl atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) I–Cl bond lengths. Cl is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1743359
title: Materials Data on Al2Cr4O19 by Materials Project

description: Cr4Al2O19 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Cr4Al2O19 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Cr–O bond distances ranging from 1.59–1.71 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.90 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Cr and one Al atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Al atom. In the fifth O site, O is bonded in a single-bond geometry to one Al atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Al atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Al atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cr atoms. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1743360
title: Materials Data on PuGaO3 by Materials Project

description: PuGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Pu–O bond lengths are 2.74 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1743362
title: Materials Data on Ni(CN)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: 10.17188/1743363
title: Materials Data on BaLaNdMn3O9 by Materials Project

description: BaNdLaMn3O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two 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 and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.69–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.95 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.80 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.80 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are three shorter (1.98 Å) and three longer (2.03 Å) Mn–O bond lengths. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.99 Å) and three longer (2.00 Å) Mn–O bond length. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are three shorter (1.98 Å) and three longer (2.03 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Nd3+, one La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Nd3+, one La3+, and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn+3.33+ atoms.
DOI: 10.17188/1743364
title: Materials Data on Sc(BRu)4 by Materials Project

description: ScRu4B4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sc–B bond lengths. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted corner and edge-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.13–2.27 Å. B3- is bonded in a 6-coordinate geometry to two equivalent Sc3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.77 Å.
DOI: 10.17188/1743365
title: Materials Data on Pu2IO10 by Materials Project

description: Pu2O10I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Pu2O10I sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pu–O bond distances ranging from 1.77–2.61 Å. In the second Pu site, Pu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pu–O bond distances ranging from 1.77–2.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pu atom. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Pu and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two Pu and one I atom. The O–I bond length is 1.92 Å. In the fifth O site, O is bonded in a single-bond geometry to one Pu atom. In the sixth O site, O is bonded in a single-bond geometry to one Pu atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Pu atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Pu and one I atom. The O–I bond length is 2.37 Å. In the ninth O site, O is bonded in a single-bond geometry to one Pu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Pu and one I atom. The O–I bond length is 2.48 Å. I is bonded in a 5-coordinate geometry to five O atoms.
DOI: 10.17188/1743366
title: Materials Data on YbCr2O2 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: 10.17188/1743367
title: Materials Data on Yb(Al10Cr)2 by Materials Project

description: YbCr2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.13 Å) and twelve longer (3.20 Å) Yb–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlYbAl10Cr cuboctahedra, and faces with six equivalent AlYbAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Yb and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the third Al site, Al is bonded to one Yb, one Cr, and ten Al atoms to form distorted AlYbAl10Cr cuboctahedra that share corners with fifteen equivalent AlYbAl10Cr cuboctahedra, edges with two equivalent AlYbAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlYbAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.91 Å.
DOI: 10.17188/1743368
title: Materials Data on La3(GaRh)2 by Materials Project

description: La3(RhGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to four equivalent Rh and five Ga atoms. There are two shorter (3.21 Å) and two longer (3.24 Å) La–Rh bond lengths. There are a spread of La–Ga bond distances ranging from 3.13–3.42 Å. In the second La site, La is bonded in a 7-coordinate geometry to four equivalent Rh and five Ga atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.30 Å. There are a spread of La–Ga bond distances ranging from 3.25–3.46 Å. Rh is bonded in a 9-coordinate geometry to six La and three Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.59–2.70 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Rh atoms. In the second Ga site, Ga is bonded to eight La and four equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing GaLa8Rh4 cuboctahedra.
DOI: 10.17188/1743370
title: Materials Data on CoPO4 by Materials Project

description: CoPO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.86 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.87 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom.
DOI: 10.17188/1743372
title: Materials Data on TiMoC2 by Materials Project

description: TiMoCC is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent C4- atoms to form TiC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–C bond lengths are 2.16 Å. Mo4+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.19 Å. C4- is bonded to three equivalent Ti4+ and three equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CTi3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743373
title: Materials Data on Na2Zr(Si2O5)3 by Materials Project

description: Na2ZrSi6O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom.