cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677141
title: Materials Data on GaCuO2 by Materials Project

description: CuGaO2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.29 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing OGa2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form distorted corner-sharing OGa2Cu2 tetrahedra.
DOI: 10.17188/1677142
title: Materials Data on NiO by Materials Project

description: NiO crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two NiO ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.72 Å. O2- is bonded in a linear geometry to two equivalent Ni2+ atoms.
DOI: 10.17188/1677143
title: Materials Data on Cu2H3ClO3 by Materials Project

description: Cu2(OH)3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are two shorter (2.01 Å) and four longer (2.14 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 2.87 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.86 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms.
DOI: 10.17188/1677144
title: Materials Data on Sr(NiN)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: 10.17188/1677145
title: Materials Data on Cs2TlHgF6 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: 10.17188/1677146
title: Materials Data on LuTiClO3 by Materials Project

description: LuTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded in a 3-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. There are one shorter (2.76 Å) and two longer (2.90 Å) Lu–Cl bond lengths. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLuTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.
DOI: 10.17188/1677147
title: Materials Data on SrMg6Ti by Materials Project

description: SrMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent TiMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Ti2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Ti2 cuboctahedra, and faces with four equivalent TiMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.31–3.45 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Ti atoms to form distorted MgSr2Mg8Ti2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Ti2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. There are one shorter (3.30 Å) and one longer (3.32 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ti atoms. Both Mg–Mg bond lengths are 2.99 Å. Both Mg–Ti bond lengths are 3.08 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.16 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Ti2 cuboctahedra.
DOI: 10.17188/1677148
title: Materials Data on TbNdCo14B by Materials Project

description: TbNdCo14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Tb–Co bond distances ranging from 2.92–3.22 Å. Both Tb–B bond lengths are 3.10 Å. Nd is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Nd–Co bond distances ranging from 2.97–3.30 Å. The Nd–B bond length is 2.84 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to one Tb, two equivalent Nd, and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoTbNd2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.70 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one Tb, one Nd, seven Co, and one B atom. There are a spread of Co–Co bond distances ranging from 2.41–2.69 Å. The Co–B bond length is 2.03 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Tb, four Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.69 Å. Both Co–B bond lengths are 2.01 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Tb, one Nd, and twelve Co atoms. There are two shorter (2.56 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to two equivalent Tb, two equivalent Nd, and eight Co atoms to form a mixture of corner and face-sharing CoTb2Nd2Co8 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the sixth Co site, Co is bonded in a distorted q6 geometry to one Tb, one Nd, and ten Co atoms. There are two shorter (2.44 Å) and one longer (2.50 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to two equivalent Tb, one Nd, and six Co atoms.
DOI: 10.17188/1677149
title: Materials Data on YCuSi by Materials Project

description: YCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing YSi6 pentagonal pyramids. All Y–Si bond lengths are 3.07 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Y3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1677150
title: Materials Data on Ta2Co3Ge by Materials Project

description: Ta2Co3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Co, and three equivalent Ge atoms. There are one shorter (2.91 Å) and three longer (2.97 Å) Ta–Ta bond lengths. There are three shorter (2.74 Å) and six longer (2.85 Å) Ta–Co bond lengths. All Ta–Ge bond lengths are 2.86 Å. Co is bonded to six equivalent Ta, four equivalent Co, and two equivalent Ge atoms to form distorted CoTa6Co4Ge2 cuboctahedra that share corners with four equivalent GeTa6Co6 cuboctahedra, corners with fourteen equivalent CoTa6Co4Ge2 cuboctahedra, edges with six equivalent CoTa6Co4Ge2 cuboctahedra, faces with six equivalent GeTa6Co6 cuboctahedra, and faces with twelve equivalent CoTa6Co4Ge2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.52 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.40 Å. Ge is bonded to six equivalent Ta and six equivalent Co atoms to form GeTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa6Co4Ge2 cuboctahedra, edges with six equivalent GeTa6Co6 cuboctahedra, faces with two equivalent GeTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa6Co4Ge2 cuboctahedra.
DOI: 10.17188/1677151
title: Materials Data on PbC7N10 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: 10.17188/1677153
title: Materials Data on ZrSc2 by Materials Project

description: Sc2Zr is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to seven Sc and five equivalent Zr atoms to form ScZr5Sc7 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with five equivalent ZrZr3Sc9 cuboctahedra, edges with thirteen ScZr5Sc7 cuboctahedra, faces with eight equivalent ZrZr3Sc9 cuboctahedra, and faces with twelve ScZr5Sc7 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.21–3.35 Å. There are a spread of Sc–Zr bond distances ranging from 3.16–3.28 Å. In the second Sc site, Sc is bonded to eight Sc and four equivalent Zr atoms to form ScZr4Sc8 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with nine ScZr5Sc7 cuboctahedra, edges with nine equivalent ZrZr3Sc9 cuboctahedra, faces with six equivalent ZrZr3Sc9 cuboctahedra, and faces with fourteen ScZr5Sc7 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.09–3.32 Å. There are two shorter (3.19 Å) and two longer (3.25 Å) Sc–Zr bond lengths. Zr is bonded to nine Sc and three equivalent Zr atoms to form ZrZr3Sc9 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with four equivalent ZrZr3Sc9 cuboctahedra, edges with fourteen ScZr5Sc7 cuboctahedra, faces with six equivalent ZrZr3Sc9 cuboctahedra, and faces with fourteen ScZr5Sc7 cuboctahedra. There are one shorter (3.15 Å) and two longer (3.28 Å) Zr–Zr bond lengths.
DOI: 10.17188/1677154
title: Materials Data on Rb6WN4 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: 10.17188/1677155
title: Materials Data on U4SiN3 by Materials Project

description: U4SiN3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent U+3.25+ sites. In the first U+3.25+ site, U+3.25+ is bonded to two equivalent Si4- and four N3- atoms to form USi2N4 octahedra that share corners with six USi2N4 octahedra and edges with twelve USiN5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–Si bond lengths are 2.56 Å. There are two shorter (2.48 Å) and two longer (2.56 Å) U–N bond lengths. In the second U+3.25+ site, U+3.25+ is bonded to one Si4- and five N3- atoms to form distorted USiN5 octahedra that share corners with six equivalent USiN5 octahedra and edges with twelve USi2N4 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The U–Si bond length is 2.68 Å. There are one shorter (2.29 Å) and four longer (2.57 Å) U–N bond lengths. In the third U+3.25+ site, U+3.25+ is bonded to two equivalent Si4- and four N3- atoms to form a mixture of edge and corner-sharing USi2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–Si bond lengths are 2.56 Å. There are two shorter (2.48 Å) and two longer (2.56 Å) U–N bond lengths. In the fourth U+3.25+ site, U+3.25+ is bonded to two equivalent Si4- and four N3- atoms to form USi2N4 octahedra that share corners with six USi2N4 octahedra and edges with twelve USiN5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–Si bond lengths are 2.56 Å. There are two shorter (2.48 Å) and two longer (2.56 Å) U–N bond lengths. In the fifth U+3.25+ site, U+3.25+ is bonded to two equivalent Si4- and four N3- atoms to form USi2N4 octahedra that share corners with six USi2N4 octahedra and edges with twelve USiN5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–Si bond lengths are 2.56 Å. There are two shorter (2.48 Å) and two longer (2.56 Å) U–N bond lengths. Si4- is bonded to six U+3.25+ atoms to form SiU6 octahedra that share corners with two equivalent NU6 octahedra, corners with four equivalent SiU6 octahedra, and edges with twelve NU6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six U+3.25+ atoms to form NU6 octahedra that share corners with six equivalent NU6 octahedra, edges with four equivalent SiU6 octahedra, and edges with eight NU6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second N3- site, N3- is bonded to six U+3.25+ atoms to form NU6 octahedra that share corners with two equivalent SiU6 octahedra, corners with four equivalent NU6 octahedra, edges with four equivalent SiU6 octahedra, and edges with eight equivalent NU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1677156
title: Materials Data on NdB4ClO8 by Materials Project

description: NdB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.80 Å. There are one shorter (2.85 Å) and one longer (2.88 Å) Nd–Cl bond lengths. There are four 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 1.37–1.40 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent Nd atoms.
DOI: 10.17188/1677157
title: Materials Data on Sm10As8Au3O10 by Materials Project

description: Sm10Au3As8O10 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four equivalent As2- and four equivalent O2- atoms. All Sm–As bond lengths are 3.27 Å. All Sm–O bond lengths are 2.35 Å. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to three As2- and four O2- atoms. There are a spread of Sm–As bond distances ranging from 3.18–3.33 Å. There are a spread of Sm–O bond distances ranging from 2.30–2.35 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent As2- atoms. All Au–As bond lengths are 2.56 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four As2- atoms. There are two shorter (2.59 Å) and two longer (2.63 Å) Au–As bond lengths. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 2-coordinate geometry to four equivalent Sm3+, two Au2+, and one As2- atom. The As–As bond length is 2.59 Å. In the second As2- site, As2- is bonded in a 1-coordinate geometry to four Sm3+, one Au2+, and one As2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1677160
title: Materials Data on LaTaO3 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: 10.17188/1677161
title: Materials Data on Ag2Te3Mo3O16 by Materials Project

description: Mo3Ag2Te3O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.28 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.60 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.93 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.08 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ag1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two Ag1+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one Ag1+ atom.
DOI: 10.17188/1677162
title: Materials Data on K2U(SO6)2 by Materials Project

description: K2U(SO6)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. In the second 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 2.73–3.09 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one S atom.
DOI: 10.17188/1677163
title: Materials Data on K6CoMo5O19 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: 10.17188/1677164
title: Materials Data on Li3Mn2(P2O7)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