cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754147
title: Materials Data on PrBr5N2 by Materials Project

description: PrN2Br5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two PrN2Br5 ribbons oriented in the (1, 0, 0) direction. Pr3+ is bonded to six Br1- atoms to form distorted edge-sharing PrBr6 pentagonal pyramids. There are a spread of Pr–Br bond distances ranging from 2.75–3.02 Å. N1+ is bonded in a distorted water-like geometry to two Br1- atoms. There are one shorter (1.88 Å) and one longer (2.71 Å) N–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent N1+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pr3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pr3+ and two equivalent N1+ atoms.
DOI: 10.17188/1754148
title: Materials Data on SrSmAlO4 by Materials Project

description: SrSmAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.67 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.67 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.88–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Sm3+, and one Al3+ atom to form distorted OSrSm4Al octahedra that share corners with seventeen OSr2Sm2Al2 octahedra, edges with eight OSrSm4Al octahedra, and faces with four equivalent OSr2Sm2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Sm3+, and one Al3+ atom to form distorted OSr4SmAl octahedra that share corners with seventeen OSr2Sm2Al2 octahedra, edges with eight OSrSm4Al octahedra, and faces with four equivalent OSr2Sm2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Al3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Sm2Al2 octahedra. The corner-sharing octahedra tilt angles range from 7–55°.
DOI: 10.17188/1754149
title: Materials Data on B2Mo2Os by Materials Project

description: Mo2OsB2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 4-coordinate geometry to five B3- atoms. There are four shorter (2.30 Å) and one longer (2.75 Å) Mo–B bond lengths. In the second Mo4+ site, Mo4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.60 Å. Os2- is bonded in a 3-coordinate geometry to three B3- atoms. There are two shorter (2.18 Å) and one longer (2.47 Å) Os–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Mo4+, one Os2-, and two B3- atoms. There is one shorter (1.87 Å) and one longer (1.92 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Mo4+, two equivalent Os2-, and one B3- atom.
DOI: 10.17188/1754150
title: Materials Data on MgTiWS4 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: 10.17188/1754151
title: Materials Data on Ti2TcMo by Materials Project

description: Ti2MoTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoTc ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Tc atom. The Ti–Mo bond length is 2.27 Å. The Ti–Tc bond length is 2.12 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Tc is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1754152
title: Materials Data on LiLa2FeO6 by Materials Project

description: La2LiFeO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Li–O bond lengths are 2.05 Å. La is bonded in a 12-coordinate geometry to nine equivalent O atoms. There are a spread of La–O bond distances ranging from 2.47–2.77 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Fe–O bond lengths are 1.88 Å. O is bonded in a 2-coordinate geometry to one Li, three equivalent La, and one Fe atom.
DOI: 10.17188/1754153
title: Materials Data on VP2Cl7O4 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: 10.17188/1754155
title: Materials Data on Cr6O11 by Materials Project

description: Cr6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 1.93–1.96 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Cr–O bond distances ranging from 1.91–2.11 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Cr–O bond distances ranging from 1.90–2.06 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Cr–O bond distances ranging from 1.94–2.06 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Cr–O bond distances ranging from 1.91–2.09 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Cr+3.67+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the ninth O2- site, O2- is bonded to four Cr+3.67+ atoms to form distorted edge-sharing OCr4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.67+ atoms. In the eleventh O2- site, O2- is bonded to four Cr+3.67+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids.
DOI: 10.17188/1754156
title: Materials Data on WOF4 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: 10.17188/1754157
title: Materials Data on Nd5Ge3C by Materials Project

description: Nd5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Nd–Ge bond lengths are 3.17 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Nd–Ge bond distances ranging from 3.14–3.76 Å. Both Nd–C bond lengths are 2.59 Å. Ge is bonded in a 9-coordinate geometry to nine Nd atoms. C is bonded to six equivalent Nd atoms to form face-sharing CNd6 octahedra.
DOI: 10.17188/1754158
title: Materials Data on Pr3Nb(ClO2)3 by Materials Project

description: Pr3Nb(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr+3.33+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.67 Å. There are a spread of Pr–Cl bond distances ranging from 3.02–3.09 Å. Nb5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Pr+3.33+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OPr3Nb tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Pr+3.33+ atoms.
DOI: 10.17188/1754159
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.98 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Mg and three equivalent Si atoms. There are one shorter (2.38 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded to three equivalent Mg and three equivalent Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. There are one shorter (2.38 Å) and two longer (2.39 Å) Si–Si bond lengths.
DOI: 10.17188/1754160
title: Materials Data on Cu2SnHgTe4 by Materials Project

description: Cu2HgSnTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent HgTe4 tetrahedra, and corners with four equivalent SnTe4 tetrahedra. All Cu–Te bond lengths are 2.61 Å. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent SnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Sn–Te bond lengths are 2.85 Å. Te2- is bonded to two equivalent Cu1+, one Hg2+, and one Sn4+ atom to form corner-sharing TeCu2SnHg tetrahedra.
DOI: 10.17188/1754161
title: Materials Data on Li2TiV3O8 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: 10.17188/1754162
title: Materials Data on TaFe4W by Materials Project

description: TaWFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 1-coordinate geometry to three equivalent Ta, one W, and twelve Fe atoms. All Ta–Ta bond lengths are 2.96 Å. The Ta–W bond length is 2.89 Å. There are a spread of Ta–Fe bond distances ranging from 2.76–2.87 Å. W is bonded in a 7-coordinate geometry to one Ta and twelve Fe atoms. There are a spread of W–Fe bond distances ranging from 2.76–2.80 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6W3 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeFe6W6 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the second Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6W3 cuboctahedra, edges with six equivalent FeFe6W6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ta, three equivalent W, and six Fe atoms to form FeTa3Fe6W3 cuboctahedra that share corners with eighteen FeTa6Fe6 cuboctahedra, edges with six equivalent FeTa3Fe6W3 cuboctahedra, and faces with eighteen FeTa6Fe6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Fe–Fe bond lengths.
DOI: 10.17188/1754163
title: Materials Data on Pr(Cd10Pd)2 by Materials Project

description: Pr(PdCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.46 Å) and twelve longer (3.48 Å) Pr–Cd bond lengths. Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, edges with eighteen equivalent CdPrCd10Pd cuboctahedra, and faces with six equivalent CdPrCd10Pd cuboctahedra. There are six shorter (2.83 Å) and six longer (3.14 Å) Pd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pd and six equivalent Cd atoms. There are two shorter (3.00 Å) and four longer (3.17 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to one Pr, one Pd, and ten Cd atoms to form distorted CdPrCd10Pd cuboctahedra that share corners with fifteen equivalent CdPrCd10Pd cuboctahedra, edges with two equivalent CdPrCd10Pd cuboctahedra, edges with three equivalent PdCd12 cuboctahedra, a faceface with one PdCd12 cuboctahedra, and faces with fifteen equivalent CdPrCd10Pd cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.39 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pr and twelve equivalent Cd atoms.
DOI: 10.17188/1754164
title: Materials Data on Ba3Co3Te(PO7)2 by Materials Project

description: Ba3TeCo3P2O14 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (1.93 Å) and two longer (2.07 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CoO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Co+2.67+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Co+2.67+, and one P5+ atom.
DOI: 10.17188/1754165
title: Materials Data on Gd3W(ClO2)3 by Materials Project

description: Gd3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Gd3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.62 Å. There are one shorter (2.92 Å) and three longer (3.00 Å) Gd–Cl bond lengths. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.96 Å. O2- is bonded to three equivalent Gd3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OGd3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.
DOI: 10.17188/1754166
title: Materials Data on La2CuIrO6 by Materials Project

description: La2CuIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.77 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Ir–O bond distances ranging from 2.02–2.04 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Cu–O bond distances ranging from 2.03–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ir5+, and one Cu1+ atom to form distorted corner-sharing OLa2CuIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir5+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir5+, and one Cu1+ atom.
DOI: 10.17188/1754169
title: Materials Data on NaYb3 by Materials Project

description: NaYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Yb atoms to form NaYb12 cuboctahedra that share corners with six equivalent NaYb12 cuboctahedra, corners with twelve equivalent YbNa4Yb8 cuboctahedra, edges with eighteen equivalent YbNa4Yb8 cuboctahedra, faces with eight equivalent NaYb12 cuboctahedra, and faces with twelve equivalent YbNa4Yb8 cuboctahedra. There are six shorter (3.85 Å) and six longer (3.86 Å) Na–Yb bond lengths. Yb is bonded to four equivalent Na and eight equivalent Yb atoms to form YbNa4Yb8 cuboctahedra that share corners with four equivalent NaYb12 cuboctahedra, corners with fourteen equivalent YbNa4Yb8 cuboctahedra, edges with six equivalent NaYb12 cuboctahedra, edges with twelve equivalent YbNa4Yb8 cuboctahedra, faces with four equivalent NaYb12 cuboctahedra, and faces with sixteen equivalent YbNa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.82–3.87 Å.
DOI: 10.17188/1754170
title: Materials Data on Cd2ClO3 by Materials Project

description: Cd2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to five O and one Cl atom to form distorted edge-sharing CdClO5 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.30 Å. The Cd–Cl bond length is 2.60 Å. In the second Cd site, Cd is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CdCl2O4 octahedra. There are two shorter (2.20 Å) and two longer (2.21 Å) Cd–O bond lengths. Both Cd–Cl bond lengths are 2.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. Cl is bonded in a 3-coordinate geometry to three Cd atoms.
DOI: 10.17188/1754171
title: Materials Data on Ca2CdAu by Materials Project

description: Ca2AuCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2AuCd ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Au and one Cd atom. The Ca–Au bond length is 2.90 Å. The Ca–Cd bond length is 3.39 Å. Au is bonded in a linear geometry to two equivalent Ca atoms. Cd is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1754172
title: Materials Data on Na4XeO14 by Materials Project

description: Xe(Na2O7)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four xenon molecules and one Na2O7 framework. In the Na2O7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–3.03 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) O–O bond length. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.89 Å) O–O bond length. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent O atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to three Na and one O atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to two equivalent Na and two equivalent O atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom.
DOI: 10.17188/1754173
title: Materials Data on RbZnN 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: 10.17188/1754174
title: Materials Data on Sr7ReN6 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