cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728438
title: Materials Data on Mg3U by Materials Project

description: Mg3U is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent U atoms. All Mg–Mg bond lengths are 3.17 Å. There are four shorter (3.62 Å) and two longer (3.74 Å) Mg–U bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent U atoms. All Mg–U bond lengths are 3.17 Å. U is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1728439
title: Materials Data on Ho3MnB7 by Materials Project

description: Ho3MnB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Ho–B bond distances ranging from 2.60–2.71 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Ho–B bond distances ranging from 2.59–2.66 Å. Mn is bonded in a 10-coordinate geometry to ten B atoms. There are two shorter (2.26 Å) and eight longer (2.27 Å) Mn–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ho and three B atoms. There is one shorter (1.88 Å) and two longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Ho, two equivalent Mn, and three B atoms. There is one shorter (1.77 Å) and one longer (1.80 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Ho, two equivalent Mn, and three B atoms. There is one shorter (1.71 Å) and one longer (1.94 Å) B–B bond length. In the fourth B site, B is bonded in a 8-coordinate geometry to four equivalent Ho, two equivalent Mn, and two equivalent B atoms.
DOI: 10.17188/1728440
title: Materials Data on K2V2CoO7 by Materials Project

description: K2CoV2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Co–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one V5+ atom.
DOI: 10.17188/1728442
title: Materials Data on Er2Si3Rh by Materials Project

description: Er2RhSi3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Si atoms to form ErSi12 cuboctahedra that share edges with twelve equivalent ErSi8Rh4 cuboctahedra and faces with eight ErSi12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Er–Si bond lengths. In the second Er site, Er is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of edge and face-sharing ErSi8Rh4 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.09 Å) Er–Rh bond lengths. There are a spread of Er–Si bond distances ranging from 3.04–3.09 Å. Rh is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Si atoms. All Rh–Si bond lengths are 2.36 Å. Si is bonded in a 1-coordinate geometry to six Er, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1728443
title: Materials Data on MgGe7N10 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: 10.17188/1728444
title: Materials Data on Ce2Br5 by Materials Project

description: Ce2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to seven Br atoms to form distorted edge-sharing CeBr7 pentagonal bipyramids. There are a spread of Ce–Br bond distances ranging from 2.99–3.18 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight Br atoms. There are a spread of Ce–Br bond distances ranging from 3.02–3.61 Å. There are five inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Ce atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Ce atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Ce atoms. In the fourth Br site, Br is bonded in a trigonal non-coplanar geometry to three equivalent Ce atoms. In the fifth Br site, Br is bonded in a distorted L-shaped geometry to three Ce atoms.
DOI: 10.17188/1728445
title: Materials Data on Th(MnAl2)4 by Materials Project

description: ThMn4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to eight equivalent Mn and twelve Al atoms to form a mixture of distorted face and corner-sharing ThMn8Al12 cuboctahedra. All Th–Mn bond lengths are 3.38 Å. There are four shorter (3.07 Å) and eight longer (3.17 Å) Th–Al bond lengths. Mn is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Mn, and eight Al atoms. Both Mn–Mn bond lengths are 2.48 Å. There are four shorter (2.56 Å) and four longer (2.68 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Mn, and six Al atoms. Both Al–Al bond lengths are 2.80 Å.
DOI: 10.17188/1728446
title: Materials Data on MgO by Materials Project

description: MgO crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form a mixture of corner and edge-sharing OMg5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Mg2+ atoms to form a mixture of corner and edge-sharing OMg5 trigonal bipyramids.
DOI: 10.17188/1728447
title: Materials Data on Ba3Bi2PbO9 by Materials Project

description: Ba3PbBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are five shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are two shorter (2.20 Å) and four longer (2.21 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are four shorter (2.20 Å) and two longer (2.21 Å) Bi–O bond lengths. In the third Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Bi–O bond lengths are 2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb4+, and one Bi4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pb4+, and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb4+, and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb4+, and one Bi4+ atom.
DOI: 10.17188/1728448
title: Materials Data on SnPd3 by Materials Project

description: Pd3Sn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Pd and three equivalent Sn atoms. All Pd–Pd bond lengths are 2.81 Å. All Pd–Sn bond lengths are 2.73 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of edge, face, and corner-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 3.09 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Pd and three equivalent Sn atoms. All Pd–Pd bond lengths are 2.81 Å. All Pd–Sn bond lengths are 2.73 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form a mixture of edge, face, and corner-sharing PdPd16 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 3.09–6.17 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pd atoms.
DOI: 10.17188/1728711
title: Materials Data on PmNdHg2 by Materials Project

description: PmNdHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pm–Hg bond lengths are 3.31 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Nd–Hg bond lengths are 3.31 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Nd atoms.
DOI: 10.17188/1728712
title: Materials Data on Re2(CN2)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: 10.17188/1728713
title: Materials Data on Re3HgO9 by Materials Project

description: Re3HgO9 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Re+5.33+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. Hg2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Hg–O bond lengths are 2.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Re+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+5.33+ and one Hg2+ atom.
DOI: 10.17188/1728714
title: Materials Data on Y2Mg3N4 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: 10.17188/1728715
title: Materials Data on CuTe2PbO7 by Materials Project

description: CuPbTe2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.12 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te5+ site, Te5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te5+ atoms.
DOI: 10.17188/1728716
title: Materials Data on Rb3TaF6 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: 10.17188/1728717
title: Materials Data on MnNi by Materials Project

description: NiMn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn is bonded to six equivalent Mn and six equivalent Ni atoms to form distorted MnMn6Ni6 cuboctahedra that share corners with twelve equivalent MnMn6Ni6 cuboctahedra, edges with twelve equivalent MnMn6Ni6 cuboctahedra, edges with twelve equivalent NiMn6Ni6 cuboctahedra, faces with six equivalent MnMn6Ni6 cuboctahedra, and faces with twelve equivalent NiMn6Ni6 cuboctahedra. There are four shorter (2.46 Å) and two longer (2.50 Å) Mn–Mn bond lengths. There are four shorter (2.50 Å) and two longer (2.51 Å) Mn–Ni bond lengths. Ni is bonded to six equivalent Mn and six equivalent Ni atoms to form distorted NiMn6Ni6 cuboctahedra that share corners with twelve equivalent NiMn6Ni6 cuboctahedra, edges with twelve equivalent MnMn6Ni6 cuboctahedra, edges with twelve equivalent NiMn6Ni6 cuboctahedra, faces with six equivalent NiMn6Ni6 cuboctahedra, and faces with twelve equivalent MnMn6Ni6 cuboctahedra. There are four shorter (2.46 Å) and two longer (2.50 Å) Ni–Ni bond lengths.
DOI: 10.17188/1728719
title: Materials Data on Lu12In2Fe3 by Materials Project

description: Lu12Fe3In2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent In atoms. Both Lu–Fe bond lengths are 2.83 Å. Both Lu–In bond lengths are 3.47 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to two Fe and two equivalent In atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Lu–Fe bond lengths. There are one shorter (3.08 Å) and one longer (3.80 Å) Lu–In bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to eight Lu and one Fe atom. The Fe–Fe bond length is 2.16 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. In is bonded to twelve Lu atoms to form a mixture of distorted corner and face-sharing InLu12 cuboctahedra.
DOI: 10.17188/1728720
title: Materials Data on VH16C7O6 by Materials Project

description: VH7(C2O3)2(CH3)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules and four VH7(C2O3)2 clusters. In each VH7(C2O3)2 cluster, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.30 Å. There are four inequivalent C+1.29- sites. In the first C+1.29- site, C+1.29- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+1.29- site, C+1.29- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C+1.29- site, C+1.29- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the fourth C+1.29- site, C+1.29- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one C+1.29-, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C+1.29- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C+1.29- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C+1.29- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+1.29- atom.
DOI: 10.17188/1728721
title: Materials Data on CoH8(BrO2)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: 10.17188/1728722
title: Materials Data on Ca3CoRhO6 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: 10.17188/1728725
title: Materials Data on BaSi by Materials Project

description: BaSi crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Ba–Si bond distances ranging from 3.41–3.72 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å.
DOI: 10.17188/1728726
title: Materials Data on LiDy3 by Materials Project

description: LiDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Dy atoms to form LiDy12 cuboctahedra that share corners with six equivalent LiDy12 cuboctahedra, corners with twelve equivalent DyLi4Dy8 cuboctahedra, edges with eighteen equivalent DyLi4Dy8 cuboctahedra, faces with eight equivalent LiDy12 cuboctahedra, and faces with twelve equivalent DyLi4Dy8 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.50 Å) Li–Dy bond lengths. Dy is bonded to four equivalent Li and eight equivalent Dy atoms to form distorted DyLi4Dy8 cuboctahedra that share corners with four equivalent LiDy12 cuboctahedra, corners with fourteen equivalent DyLi4Dy8 cuboctahedra, edges with six equivalent LiDy12 cuboctahedra, edges with twelve equivalent DyLi4Dy8 cuboctahedra, faces with four equivalent LiDy12 cuboctahedra, and faces with sixteen equivalent DyLi4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.44–3.55 Å.
DOI: 10.17188/1728728
title: Materials Data on K4P4O15 by Materials Project

description: K4P4O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.27 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.
DOI: 10.17188/1728729
title: Materials Data on SmTl(MoO4)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