cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687746
title: Materials Data on Zn6B5Ir11 by Materials Project

description: Ir11Zn6B5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four Zn and four B atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.26 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.66–2.73 Å. Both Ir–B bond lengths are 2.15 Å. In the third Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.65–2.69 Å. Both Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 6-coordinate geometry to four Zn and four B atoms. There are two shorter (2.73 Å) and two longer (3.07 Å) Ir–Zn bond lengths. There are two shorter (2.22 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fifth Ir site, Ir is bonded in a 2-coordinate geometry to four Zn and two equivalent B atoms. There are two shorter (2.67 Å) and two longer (2.86 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.14 Å. In the sixth Ir site, Ir is bonded in a 2-coordinate geometry to four equivalent Zn and two equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. Both Ir–B bond lengths are 2.11 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Ir, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.55 Å. Both Zn–B bond lengths are 2.67 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to eight Ir and one Zn atom. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Ir atoms. In the fourth Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Ir atoms. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to ten Ir, two equivalent Zn, and two B atoms. Both Zn–Zn bond lengths are 2.89 Å. There are one shorter (2.68 Å) and one longer (2.76 Å) Zn–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the third B site, B is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms.
DOI: 10.17188/1687747
title: Materials Data on Li4VNi3O8 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: 10.17188/1687748
title: Materials Data on SrLiAs by Materials Project

description: LiSrAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.69–2.93 Å. Sr2+ is bonded in a 5-coordinate geometry to five equivalent As3- atoms. There are a spread of Sr–As bond distances ranging from 3.18–3.27 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Sr2+ atoms.
DOI: 10.17188/1687749
title: Materials Data on IrCSN6(ClO4)2 by Materials Project

description: IrNCNS(N2)2(ClO4)2 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four thiocyanic acid molecules, eight ClO4 clusters, and four IrN clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each IrN cluster, Ir4+ is bonded in a distorted single-bond geometry to one N2+ atom. The Ir–N bond length is 1.72 Å. N2+ is bonded in a single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1687750
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (2.97 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.35 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Zn2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SZn2Ga2 trigonal pyramids.
DOI: 10.17188/1687752
title: Materials Data on Lu5Co19P12 by Materials Project

description: Lu5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.79 Å. In the second Lu3+ site, Lu3+ is bonded to six P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with four equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent LuP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. There are a spread of Lu–P bond distances ranging from 2.81–2.84 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four LuP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three LuP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.31 Å) Co–P bond lengths. In the second Co+1.11+ site, Co+1.11+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.22 Å) and four longer (2.57 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three LuP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.20–2.33 Å. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight LuP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent LuP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.19–2.22 Å. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.14 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Lu3+ and five Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.11+ atoms.
DOI: 10.17188/1687753
title: Materials Data on SmEu2TaO6 by Materials Project

description: Eu2SmTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, faces with four equivalent SmO6 octahedra, and faces with four equivalent TaO6 octahedra. All Eu–O bond lengths are 3.01 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.26 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+, one Sm3+, and one Ta5+ atom.
DOI: 10.17188/1687754
title: Materials Data on SrLaCoO4 by Materials Project

description: LaSrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm 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 2.45–2.74 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.76 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.92–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent La3+, and one Co3+ atom to form distorted OSr2La3Co octahedra that share corners with seventeen OSr2La2Co2 octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent La3+, and one Co3+ atom to form distorted OSr3La2Co octahedra that share corners with seventeen OSr2La2Co2 octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2Co2 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 La3+, and two equivalent Co3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2La2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°.
DOI: 10.17188/1687755
title: Materials Data on MgZn4Ag5 by Materials Project

description: MgAg5Zn4 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Mg–Ag bond lengths are 2.89 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Zn atoms. All Ag–Zn bond lengths are 2.76 Å. In the second Ag site, Ag is bonded in a body-centered cubic geometry to eight Zn atoms. All Ag–Zn bond lengths are 2.77 Å. In the third Ag site, Ag is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ag–Zn bond lengths are 2.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Ag atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight Ag atoms.
DOI: 10.17188/1687756
title: Materials Data on Al2O3 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: 10.17188/1687757
title: Materials Data on Co(WO4)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: 10.17188/1687758
title: Materials Data on VZn2N3 by Materials Project

description: VZn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent VN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There is two shorter (1.79 Å) and two longer (1.88 Å) V–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent VN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.03–2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent V5+ and two equivalent Zn2+ atoms to form corner-sharing NV2Zn2 tetrahedra. In the second N3- site, N3- is bonded to one V5+ and three equivalent Zn2+ atoms to form corner-sharing NVZn3 tetrahedra.
DOI: 10.17188/1687760
title: Materials Data on UB4Mo by Materials Project

description: UMoB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.67–2.80 Å. Mo2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.34–2.43 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent U4+, two equivalent Mo2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.76 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U4+, four equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.
DOI: 10.17188/1687762
title: Materials Data on YCuAu2 by Materials Project

description: YAu2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAu2Cu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.67 Å. Au is bonded in a linear geometry to one Y and one Cu atom. The Au–Cu bond length is 2.45 Å. Cu is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1687763
title: Materials Data on Y(Fe2Si)2 by Materials Project

description: YFe4Si2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.11 Å) and eight longer (3.19 Å) Y–Fe bond lengths. There are two shorter (2.81 Å) and four longer (2.89 Å) Y–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Y, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.69 Å. There are one shorter (2.36 Å) and two longer (2.39 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Fe atoms.
DOI: 10.17188/1687764
title: Materials Data on NpV4O12 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: 10.17188/1687765
title: Materials Data on Pr(MnCo2)4 by Materials Project

description: Pr(MnCo2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Mn and twelve Co atoms. All Pr–Mn bond lengths are 3.21 Å. There are eight shorter (3.02 Å) and four longer (3.07 Å) Pr–Co bond lengths. Mn is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Mn, and eight Co atoms. Both Mn–Mn bond lengths are 2.27 Å. There are four shorter (2.41 Å) and four longer (2.59 Å) Mn–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Pr, four equivalent Mn, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.82 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Mn, and six Co atoms. Both Co–Co bond lengths are 2.81 Å.
DOI: 10.17188/1687766
title: Materials Data on TaWSe4 by Materials Project

description: TaSe2WSe2 is Molybdenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one TaSe2 sheet oriented in the (0, 0, 1) direction and one WSe2 sheet oriented in the (0, 0, 1) direction. In the TaSe2 sheet, Ta5+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.60 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the WSe2 sheet, W3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.
DOI: 10.17188/1687767
title: Materials Data on U2Co3Ge by Materials Project

description: U2Co3Ge is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to one U, nine Co, and three equivalent Ge atoms. The U–U bond length is 2.70 Å. There are a spread of U–Co bond distances ranging from 2.85–2.93 Å. There are two shorter (3.04 Å) and one longer (3.05 Å) U–Ge bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent U, four equivalent Co, and two equivalent Ge atoms to form distorted CoU6Co4Ge2 cuboctahedra that share corners with four equivalent GeU6Co6 cuboctahedra, corners with fourteen CoU6Co4Ge2 cuboctahedra, edges with six equivalent CoU6Co4Ge2 cuboctahedra, faces with six equivalent GeU6Co6 cuboctahedra, and faces with twelve equivalent CoU6Co4Ge2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.65 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.44 Å. In the second Co site, Co is bonded to six equivalent U, four Co, and two equivalent Ge atoms to form distorted CoU6Co4Ge2 cuboctahedra that share corners with four equivalent GeU6Co6 cuboctahedra, corners with fourteen CoU6Co4Ge2 cuboctahedra, edges with six equivalent CoU6Co4Ge2 cuboctahedra, faces with six equivalent GeU6Co6 cuboctahedra, and faces with twelve CoU6Co4Ge2 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.65 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.44 Å. Ge is bonded to six equivalent U and six Co atoms to form GeU6Co6 cuboctahedra that share corners with twelve CoU6Co4Ge2 cuboctahedra, edges with six equivalent GeU6Co6 cuboctahedra, faces with two equivalent GeU6Co6 cuboctahedra, and faces with eighteen CoU6Co4Ge2 cuboctahedra.
DOI: 10.17188/1687768
title: Materials Data on CsRb2DyCl6 by Materials Project

description: (Rb)2CsDyCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight rubidium molecules and one CsDyCl6 framework. In the CsDyCl6 framework, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent DyCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.26 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.64 Å. Cl1- is bonded in a linear geometry to one Cs1+ and one Dy3+ atom.
DOI: 10.17188/1687769
title: Materials Data on Eu3Ge13Os4 by Materials Project

description: Eu3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Eu–Os bond lengths are 3.25 Å. There are eight shorter (3.27 Å) and four longer (3.28 Å) Eu–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Eu and six equivalent Ge atoms. All Os–Ge bond lengths are 2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Eu, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.99 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1687770
title: Materials Data on Sb2HCSCl6O5F3 by Materials Project

description: CF3Sb2HSO5Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four Sb2HSO5Cl6 clusters. In each Sb2HSO5Cl6 cluster, there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.29 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. In the second Sb4+ site, Sb4+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.33 Å. There are two shorter (2.33 Å) and one longer (2.34 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sb4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sb4+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb4+ atom.
DOI: 10.17188/1687771
title: Materials Data on KGaCoC4Cl3O4 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