cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720888
title: Materials Data on ZrFeRe by Materials Project

description: ZrReFe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Re, and seven Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.05–3.16 Å. There are a spread of Zr–Re bond distances ranging from 3.01–3.08 Å. There are a spread of Zr–Fe bond distances ranging from 2.93–3.00 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, seven Re, and five Fe atoms. There are a spread of Zr–Re bond distances ranging from 2.98–3.06 Å. There are three shorter (2.95 Å) and two longer (3.03 Å) Zr–Fe bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six Zr and six Fe atoms to form ReZr6Fe6 cuboctahedra that share corners with four equivalent FeZr6Fe2Re4 cuboctahedra, corners with fourteen ReZr6Fe6 cuboctahedra, edges with six ReZr6Fe6 cuboctahedra, faces with four equivalent ReZr6Fe2Re4 cuboctahedra, and faces with fourteen FeZr6Fe2Re4 cuboctahedra. There are a spread of Re–Fe bond distances ranging from 2.46–2.59 Å. In the second Re site, Re is bonded to six Zr, four Re, and two equivalent Fe atoms to form ReZr6Fe2Re4 cuboctahedra that share corners with eight ReZr6Fe6 cuboctahedra, corners with ten FeZr6Fe2Re4 cuboctahedra, edges with two equivalent ReZr6Fe2Re4 cuboctahedra, edges with four equivalent FeZr6Fe4Re2 cuboctahedra, faces with eight FeZr6Fe2Re4 cuboctahedra, and faces with ten ReZr6Fe6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.53–2.60 Å. Both Re–Fe bond lengths are 2.66 Å. In the third Re site, Re is bonded to six Zr, four equivalent Re, and two equivalent Fe atoms to form ReZr6Fe2Re4 cuboctahedra that share corners with six ReZr6Fe6 cuboctahedra, corners with twelve FeZr6Fe2Re4 cuboctahedra, edges with six ReZr6Fe6 cuboctahedra, faces with eight equivalent ReZr6Fe2Re4 cuboctahedra, and faces with ten FeZr6Fe2Re4 cuboctahedra. Both Re–Fe bond lengths are 2.67 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four Re, and two equivalent Fe atoms to form FeZr6Fe2Re4 cuboctahedra that share corners with four equivalent FeZr6Fe4Re2 cuboctahedra, corners with eight ReZr6Fe6 cuboctahedra, edges with six equivalent FeZr6Fe2Re4 cuboctahedra, faces with eight FeZr6Fe2Re4 cuboctahedra, and faces with twelve ReZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. In the second Fe site, Fe is bonded to six Zr, two equivalent Re, and four Fe atoms to form FeZr6Fe4Re2 cuboctahedra that share corners with eight FeZr6Fe2Re4 cuboctahedra, corners with ten ReZr6Fe2Re4 cuboctahedra, edges with two equivalent FeZr6Fe4Re2 cuboctahedra, edges with four equivalent ReZr6Fe2Re4 cuboctahedra, faces with eight ReZr6Fe6 cuboctahedra, and faces with ten FeZr6Fe2Re4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.64 Å) Fe–Fe bond lengths.
DOI: 10.17188/1720889
title: Materials Data on Na4W8XeO6 by Materials Project

description: XeNa4W8O6 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two XeNa4W8O6 sheets oriented in the (0, 0, 1) direction. Xe is bonded in a 4-coordinate geometry to four Na atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Xe–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to one Xe and two O atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 2-coordinate geometry to one Xe and three O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. There are four inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (1.84 Å) and one longer (2.32 Å) W–O bond lengths. In the second W site, W is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (1.96 Å) and one longer (2.13 Å) W–O bond lengths. In the third W site, W is bonded in a distorted single-bond geometry to one O atom. The W–O bond length is 2.13 Å. In the fourth W site, W is bonded in a distorted single-bond geometry to one O atom. The W–O bond length is 2.04 Å. There are four inequivalent O sites. In the first O site, O is bonded to two Na and two W atoms to form distorted corner-sharing ONa2W2 tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to four W atoms. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the fourth O site, O is bonded to two equivalent Na and two equivalent W atoms to form distorted corner-sharing ONa2W2 trigonal pyramids.
DOI: 10.17188/1720890
title: Materials Data on Na2U(MoO5)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: 10.17188/1720891
title: Materials Data on Bi2XeF12 by Materials Project

description: XeBi2F12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four XeBi2F12 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (1.99 Å) and one longer (2.26 Å) Xe–F bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six F atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Bi–F bond distances ranging from 2.02–2.28 Å. In the second Bi site, Bi is bonded to six F atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Bi–F bond distances ranging from 2.01–2.18 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Bi atom. In the second F site, F is bonded in a single-bond geometry to one Bi atom. In the third F site, F is bonded in a single-bond geometry to one Bi atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Bi atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the seventh F site, F is bonded in a single-bond geometry to one Bi atom. In the eighth F site, F is bonded in a single-bond geometry to one Bi atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a single-bond geometry to one Bi atom. In the eleventh F site, F is bonded in a single-bond geometry to one Bi atom. In the twelfth F site, F is bonded in a single-bond geometry to one Bi atom.
DOI: 10.17188/1720892
title: Materials Data on K2LiMoI6 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: 10.17188/1720893
title: Materials Data on FeSbTe by Materials Project

description: FeSbTe is Marcasite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent Sb1- and three equivalent Te2- atoms to form a mixture of edge and corner-sharing FeSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are one shorter (2.60 Å) and two longer (2.63 Å) Fe–Sb bond lengths. There are two shorter (2.51 Å) and one longer (2.52 Å) Fe–Te bond lengths. Sb1- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one Te2- atom. The Sb–Te bond length is 2.95 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one Sb1- atom.
DOI: 10.17188/1720894
title: Materials Data on CaPdPb by Materials Project

description: CaPdPb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Pb atoms. There are a spread of Ca–Pd bond distances ranging from 3.11–3.37 Å. There are a spread of Ca–Pb bond distances ranging from 3.37–3.41 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.81–2.91 Å. Pb is bonded in a distorted q6 geometry to six equivalent Ca and four equivalent Pd atoms.
DOI: 10.17188/1720895
title: Materials Data on CuWO4 by Materials Project

description: CuWO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuWO4 sheet oriented in the (0, 0, 1) direction. W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.08 Å. Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one W6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one W6+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent W6+ and one Cu2+ atom.
DOI: 10.17188/1720896
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1720897
title: Materials Data on Cu(Cl2O)2 by Materials Project

description: CuCl4O2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cu is bonded in a 8-coordinate geometry to four equivalent O and four equivalent Cl atoms. All Cu–O bond lengths are 2.18 Å. All Cu–Cl bond lengths are 2.64 Å. O is bonded in a distorted square co-planar geometry to two equivalent Cu and two equivalent Cl atoms. Both O–Cl bond lengths are 2.07 Å. Cl is bonded in a 1-coordinate geometry to one Cu, one O, and one Cl atom. The Cl–Cl bond length is 2.34 Å.
DOI: 10.17188/1720898
title: Materials Data on Zr(SO3)2 by Materials Project

description: Zr(SO3)2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen Zr(SO3)2 clusters. Zr4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Zr–O bond lengths are 2.05 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Zr4+ and one S4+ atom.
DOI: 10.17188/1720899
title: Materials Data on Na5Fe2P2(CO7)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: 10.17188/1720901
title: Materials Data on MnCuPt2 by Materials Project

description: MnPt2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPt2Cu ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mn–Pt bond lengths are 2.24 Å. Pt2- is bonded in a linear geometry to one Mn2+ and one Cu2+ atom. The Pt–Cu bond length is 2.37 Å. Cu2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1720902
title: Materials Data on NiH12(BrO6)2 by Materials Project

description: Ni(H2O)6(BrO3)2 is alpha bismuth trifluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hypobromous acid;dihydrate molecules and four nsvfpfuroxfzjs-uhfffaoysa-n molecules.
DOI: 10.17188/1720903
title: Materials Data on Li2V(CO3)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: 10.17188/1720904
title: Materials Data on NpN4O11 by Materials Project

description: (NpN3O11)2N2 is Tetraauricupride structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six ammonia molecules and six NpN3O11 clusters. In each NpN3O11 cluster, Np4+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.76 Å) and six longer (2.42 Å) Np–O bond lengths. N+4.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+4.50+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Np4+ and one N+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Np4+ atom.
DOI: 10.17188/1720905
title: Materials Data on Mn2Cu10Sb4S13 by Materials Project

description: Mn2Cu10Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Mn–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.50 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mn2+ and four equivalent Cu1+ atoms to form corner-sharing SMn2Cu4 octahedra. In the second S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Sb3+ atom to form SMnCu2Sb tetrahedra that share a cornercorner with one SMn2Cu4 octahedra and corners with nine SMnCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SMn2Cu4 octahedra and corners with nine SMnCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°.
DOI: 10.17188/1720906
title: Materials Data on K2GdCl5 by Materials Project

description: K2GdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.46 Å. Gd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing GdCl7 pentagonal bipyramids. There are a spread of Gd–Cl bond distances ranging from 2.71–2.81 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Gd3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Gd trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one Gd3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Gd trigonal bipyramids.
DOI: 10.17188/1720907
title: Materials Data on Cs2Ni(NO3)4 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: 10.17188/1720908
title: Materials Data on MgN(ClO2)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: 10.17188/1720909
title: Materials Data on Zr2GeSb2 by Materials Project

description: (ZrSb)2Ge crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one germanium molecule and two stibanylidynezirconium molecules.
DOI: 10.17188/1720910
title: Materials Data on Fe3C9SeSO9 by Materials Project

description: Fe3C3SeSO3(CO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules and two Fe3C3SeSO3 clusters. In each Fe3C3SeSO3 cluster, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+, one Se2-, and one S2- atom. There are a spread of Fe–C bond distances ranging from 1.81–1.90 Å. The Fe–Se bond length is 2.47 Å. The Fe–S bond length is 2.36 Å. In the second Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to one Se2- and one S2- atom. The Fe–Se bond length is 2.84 Å. The Fe–S bond length is 2.33 Å. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to one Se2- and one S2- atom. The Fe–Se bond length is 2.45 Å. The Fe–S bond length is 2.35 Å. There are three inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 2-coordinate geometry to three Fe3+ atoms. S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.
DOI: 10.17188/1720911
title: Materials Data on Li3NbV3O8 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: 10.17188/1720912
title: Materials Data on Be3B3P6N3O25 by Materials Project

description: (BeB(PO4)2)6(N2)3O2 is quartz (alpha)-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of twelve ammonia molecules, four water molecules, and one BeB(PO4)2 framework. In the BeB(PO4)2 framework, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Be–O bond length. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. All B–O bond lengths are 1.47 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 two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom.
DOI: 10.17188/1720913
title: Materials Data on KTeIO9 by Materials Project

description: KTeO9I crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two KTeO9I sheets oriented in the (0, 0, 1) direction. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.69–2.92 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–1.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K and one Te atom. In the eighth O site, O is bonded in a single-bond geometry to one Te atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1720914
title: Materials Data on Si3O7 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