cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663601
title: Materials Data on KCrNiOF6 by Materials Project

description: KCrNiOF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to two equivalent O2- and six F1- atoms to form KO2F6 hexagonal bipyramids that share edges with two equivalent KO2F6 hexagonal bipyramids, edges with two equivalent CrF6 octahedra, and edges with four equivalent NiF6 octahedra. Both K–O bond lengths are 2.91 Å. There are two shorter (2.64 Å) and four longer (2.71 Å) K–F bond lengths. Cr5+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with two equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.93 Å) and two longer (2.01 Å) Cr–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CrF6 octahedra, and edges with four equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one F1- atom. The O–F bond length is 2.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Cr5+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr5+ and one O2- atom.
DOI: 10.17188/1663602
title: Materials Data on Ca3MgFe2(CO3)6 by Materials Project

description: Ca3MgFe2(CO3)6 is Calcite-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–O bond lengths are 2.39 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.39 Å) and three longer (2.41 Å) Ca–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Mg–O bond lengths are 2.13 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Fe–O bond lengths are 2.15 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom.
DOI: 10.17188/1663605
title: Materials Data on Nd2Mg by Materials Project

description: MgNd2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgNd2 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. There are four shorter (3.35 Å) and four longer (3.36 Å) Mg–Nd bond lengths. Nd is bonded in a 8-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1663606
title: Materials Data on Mg3Ti by Materials Project

description: Mg3Ti is beta Cu3Ti-like 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 to eight equivalent Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent MgMg8Ti4 cuboctahedra, corners with eight equivalent TiMg12 cuboctahedra, edges with twenty-four MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg12 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Ti bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with twelve equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg12 cuboctahedra, edges with sixteen MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Ti bond lengths are 3.10 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with eight equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg12 cuboctahedra, edges with sixteen equivalent MgMg8Ti4 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra.
DOI: 10.17188/1663607
title: Materials Data on Sr2ScNiPO3 by Materials Project

description: Sr2ScO3NiP crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiP sheet oriented in the (0, 0, 1) direction and one Sr2ScO3 sheet oriented in the (0, 0, 1) direction. In the NiP sheet, Ni2+ is bonded to four equivalent P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 trigonal pyramids. All Ni–P bond lengths are 2.25 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms. In the Sr2ScO3 sheet, there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.90 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 square pyramids. There are one shorter (1.98 Å) and four longer (2.07 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr5Sc octahedra. The corner-sharing octahedral tilt angles are 12°.
DOI: 10.17188/1663610
title: Materials Data on Ca2GaHg by Materials Project

description: Ca2HgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Ga atoms. All Ca–Hg bond lengths are 3.24 Å. All Ca–Ga bond lengths are 3.24 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1663611
title: Materials Data on Sr6CaY2TiCu6(HgO10)2 by Materials Project

description: Sr6CaY2TiCu6(HgO10)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.51 Å) Ca–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.44 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO5 square pyramids and edges with two equivalent TiO6 octahedra. There are two shorter (1.88 Å) and four longer (2.30 Å) Ti–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TiO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.89–2.54 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.03 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+, one Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form OSr2Ca2Cu2 octahedra that share corners with six OSr2Ca2Cu2 octahedra, edges with three equivalent OSr2Ca2Cu2 octahedra, and faces with two equivalent OSr4CuHg octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Hg2+ atom to form distorted OSr4CuHg octahedra that share corners with five OSr2Ca2Cu2 octahedra, edges with three equivalent OSr4CuHg octahedra, and a faceface with one OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–48°.
DOI: 10.17188/1663612
title: Materials Data on AsH10C3I by Materials Project

description: C3AsH10I crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four C3AsH10 clusters. In each C3AsH10 cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.92 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.93 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The As–H bond length is 1.51 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom.
DOI: 10.17188/1663613
title: Materials Data on H7C2SNO by Materials Project

description: C2NH7SO crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight (amino-hydroxy-methyl-$l^{4}-sulfanyl)methane molecules. there are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C site, C is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. N3- is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.54 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a 2-coordinate geometry to two C, one N3-, and one O2- atom. The S–O bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1663614
title: Materials Data on Sb2(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: 10.17188/1663615
title: Materials Data on Sm3GaCo3 by Materials Project

description: Sm3Co3Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to six Co atoms. There are a spread of Sm–Co bond distances ranging from 2.77–3.21 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to seven Co and two equivalent Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.90–3.20 Å. Both Sm–Ga bond lengths are 3.26 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Sm, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.50 Å. Both Co–Ga bond lengths are 2.41 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Sm and two equivalent Co atoms. Ga is bonded in a 12-coordinate geometry to two equivalent Sm and four equivalent Co atoms.
DOI: 10.17188/1663616
title: Materials Data on Ag2P2PdO7 by Materials Project

description: PdAg2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.76 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+, two equivalent Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, one Ag1+, and one P5+ atom.
DOI: 10.17188/1663617
title: Materials Data on Lu5Ni2Bi by Materials Project

description: Lu5Ni2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to four equivalent Ni and two equivalent Bi atoms. All Lu–Ni bond lengths are 2.90 Å. Both Lu–Bi bond lengths are 3.46 Å. In the second Lu site, Lu is bonded to three equivalent Ni and two equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing LuNi3Bi2 square pyramids. There are two shorter (2.82 Å) and one longer (2.88 Å) Lu–Ni bond lengths. Both Lu–Bi bond lengths are 3.23 Å. Ni is bonded in a 9-coordinate geometry to eight Lu and one Ni atom. The Ni–Ni bond length is 2.73 Å. Bi is bonded in a 10-coordinate geometry to ten Lu atoms.
DOI: 10.17188/1663618
title: Materials Data on HoCo4Cu by Materials Project

description: HoCo4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to fifteen Co and three equivalent Cu atoms. There are three shorter (2.83 Å) and twelve longer (3.16 Å) Ho–Co bond lengths. All Ho–Cu bond lengths are 2.83 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ho, six equivalent Co, and three equivalent Cu atoms to form distorted CoHo3Co6Cu3 cuboctahedra that share corners with nine equivalent CuHo3Co9 cuboctahedra, corners with twelve equivalent CoHo4Co6Cu2 cuboctahedra, edges with six equivalent CoHo3Co6Cu3 cuboctahedra, faces with three equivalent CuHo3Co9 cuboctahedra, and faces with twenty CoHo3Co6Cu3 cuboctahedra. All Co–Co bond lengths are 2.44 Å. All Co–Cu bond lengths are 2.83 Å. In the second Co site, Co is bonded to four equivalent Ho, six Co, and two equivalent Cu atoms to form CoHo4Co6Cu2 cuboctahedra that share corners with four equivalent CuHo3Co9 cuboctahedra, corners with twenty CoHo3Co6Cu3 cuboctahedra, edges with ten equivalent CoHo4Co6Cu2 cuboctahedra, faces with six equivalent CuHo3Co9 cuboctahedra, and faces with sixteen CoHo3Co6Cu3 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.47 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.45 Å. Cu is bonded to three equivalent Ho and nine Co atoms to form distorted CuHo3Co9 cuboctahedra that share corners with twenty-one CoHo3Co6Cu3 cuboctahedra, edges with six equivalent CuHo3Co9 cuboctahedra, faces with two equivalent CuHo3Co9 cuboctahedra, and faces with twenty-one CoHo3Co6Cu3 cuboctahedra.
DOI: 10.17188/1663619
title: Materials Data on Li5Fe3(CuO5)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: 10.17188/1663620
title: Materials Data on Pt3S3NO14 by Materials Project

description: (Pt3S3O14)2N2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and three Pt3S3O14 clusters. In each Pt3S3O14 cluster, there are two inequivalent Pt+4.33+ sites. In the first Pt+4.33+ site, Pt+4.33+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.18 Å. In the second Pt+4.33+ site, Pt+4.33+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pt+4.33+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Pt+4.33+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom.
DOI: 10.17188/1663621
title: Materials Data on K3LuB2(PO7)2 by Materials Project

description: K3LuB2(PO7)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted octahedral geometry to six equivalent O atoms. All K–O bond lengths are 2.77 Å. In the second 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 2.73–3.11 Å. Lu is bonded to six equivalent O atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.18 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Lu, and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1663622
title: Materials Data on VPPb3O8 by Materials Project

description: VPb3PO8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.74 Å) V–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.92 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.68 Å) Pb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Pb2+ atoms.
DOI: 10.17188/1663623
title: Materials Data on Mn6O5F7 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