cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710759
title: Materials Data on SrTi4Bi4O15 by Materials Project

description: SrBi4Ti4O15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.04 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ti–O bond distances ranging from 1.83–2.14 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.37 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.63 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ti4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1710760
title: Materials Data on Nb6GaSi by Materials Project

description: Nb6GaSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.65 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Si bond lengths are 2.87 Å. Ga is bonded to twelve equivalent Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent SiNb12 cuboctahedra. Si is bonded to twelve equivalent Nb atoms to form SiNb12 cuboctahedra that share edges with six equivalent SiNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.
DOI: 10.17188/1710761
title: Materials Data on BaGaH4 by Materials Project

description: BaGaH4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaGaH4 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Ba–H bond distances ranging from 2.62–2.95 Å. Ga2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Ga–H bond distances ranging from 1.59–1.62 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to two equivalent Ba2+ and one Ga2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga2+ atom. In the fourth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Ga2+ atom.
DOI: 10.17188/1710762
title: Materials Data on Y2SnAu2 by Materials Project

description: Y2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.95 Å) and four longer (3.11 Å) Y–Au bond lengths. All Y–Sn bond lengths are 3.55 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.99 Å) and four longer (3.03 Å) Y–Au bond lengths. All Y–Sn bond lengths are 3.47 Å. Au is bonded in a 9-coordinate geometry to six Y and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.14 Å. Sn is bonded to eight Y and four equivalent Au atoms to form a mixture of distorted corner and face-sharing SnY8Au4 cuboctahedra.
DOI: 10.17188/1710763
title: Materials Data on AsPt3 by Materials Project

description: Pt3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67+ is bonded in a square co-planar geometry to four equivalent As2- atoms. All Pt–As bond lengths are 2.84 Å. As2- is bonded to twelve equivalent Pt+0.67+ atoms to form a mixture of face and corner-sharing AsPt12 cuboctahedra.
DOI: 10.17188/1710764
title: Materials Data on Nd2Si4RuRh3 by Materials Project

description: Nd2RuRh3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd+2.50+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. All Nd–Si bond lengths are 3.20 Å. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with four equivalent RuSi4 tetrahedra and edges with four equivalent RhSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RhSi4 tetrahedra. All Rh–Si bond lengths are 2.42 Å. In the second Rh3+ site, Rh3+ is bonded to four equivalent Si4- atoms to form RhSi4 tetrahedra that share corners with four equivalent RhSi4 tetrahedra and edges with four equivalent RuSi4 tetrahedra. All Rh–Si bond lengths are 2.39 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd+2.50+, two equivalent Ru2+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.60 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd+2.50+, four equivalent Rh3+, and one Si4- atom.
DOI: 10.17188/1710765
title: Materials Data on HfN2 by Materials Project

description: HfN2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N2- atoms to form HfN6 octahedra that share corners with twelve equivalent HfN6 octahedra and corners with six equivalent NHf3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Hf–N bond lengths are 2.21 Å. N2- is bonded to three equivalent Hf4+ and one N2- atom to form NHf3N tetrahedra that share corners with three equivalent HfN6 octahedra and corners with fifteen equivalent NHf3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. The N–N bond length is 1.51 Å.
DOI: 10.17188/1710766
title: Materials Data on Cd2Ni(ClO2)6 by Materials Project

description: NiO6(Cd(OCl)3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of eight NiO6 clusters and eight Cd(OCl)3 ribbons oriented in the (1, 0, 0) direction. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.82–1.84 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Cd(OCl)3 ribbon, Cd is bonded to one O and five Cl atoms to form distorted edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.34 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–2.87 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cd atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 2.37 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Cl atom. The O–Cl bond length is 2.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cd atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cd and two O atoms.
DOI: 10.17188/1710767
title: Materials Data on TmLuAg2 by Materials Project

description: LuTmAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Lu–Ag bond lengths are 3.09 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Tm–Ag bond lengths are 3.09 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tm atoms.
DOI: 10.17188/1710768
title: Materials Data on ErThFe14B by Materials Project

description: ThErFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to two equivalent Er, sixteen Fe, and two equivalent B atoms. Both Th–Er bond lengths are 3.76 Å. There are a spread of Th–Fe bond distances ranging from 3.02–3.22 Å. Both Th–B bond lengths are 3.27 Å. Er is bonded in a 1-coordinate geometry to two equivalent Th, sixteen Fe, and one B atom. There are a spread of Er–Fe bond distances ranging from 3.01–3.35 Å. The Er–B bond length is 2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Er, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–B bond length is 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Er, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Th, two equivalent Er, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.51 Å. In the fourth Fe site, Fe is bonded to one Th, one Er, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeErThFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Th, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. In the sixth Fe site, Fe is bonded to two equivalent Th, two equivalent Er, and eight Fe atoms to form a mixture of corner and face-sharing FeEr2Th2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Th, one Er, and six Fe atoms.
DOI: 10.17188/1710769
title: Materials Data on DyTa5Ag2O15 by Materials Project

description: DyTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy3+ is bonded to twelve O2- atoms to form DyO12 cuboctahedra that share faces with two equivalent DyO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.59 Å) and eight longer (2.65 Å) Dy–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent DyO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.69–3.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, two equivalent Ta5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1710770
title: Materials Data on B9H25C4NCl by Materials Project

description: (BH)3B3H5(BH2)2N(CH3)4BHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four chloroborane molecules, four tetramethylammonium molecules, four B3H5 clusters, and four BH2 clusters. In each B3H5 cluster, there are three inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a distorted water-like geometry to two H+0.92+ atoms. There is one shorter (1.20 Å) and one longer (1.34 Å) B–H bond length. In the second B+0.33- site, B+0.33- is bonded in a distorted trigonal non-coplanar geometry to three H+0.92+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the third B+0.33- site, B+0.33- is bonded in a distorted water-like geometry to two H+0.92+ atoms. There is one shorter (1.20 Å) and one longer (1.38 Å) B–H bond length. There are five inequivalent H+0.92+ sites. In the first H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one B+0.33- atom. In the second H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one B+0.33- atom. In the third H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourth H+0.92+ site, H+0.92+ is bonded in an L-shaped geometry to two B+0.33- atoms. In the fifth H+0.92+ site, H+0.92+ is bonded in an L-shaped geometry to two B+0.33- atoms. In each BH2 cluster, there are two inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a distorted trigonal non-coplanar geometry to three H+0.92+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.38 Å. In the second B+0.33- site, B+0.33- is bonded in a distorted water-like geometry to two H+0.92+ atoms. There is one shorter (1.20 Å) and one longer (1.30 Å) B–H bond length. There are four inequivalent H+0.92+ sites. In the first H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one B+0.33- atom. In the second H+0.92+ site, H+0.92+ is bonded in an L-shaped geometry to two B+0.33- atoms. In the third H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one B+0.33- atom. In the fourth H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one B+0.33- atom.
DOI: 10.17188/1710771
title: Materials Data on AgPd2Pb by Materials Project

description: Pd2AgPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2AgPb ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Ag and one Pb atom. The Pd–Ag bond length is 2.67 Å. The Pd–Pb bond length is 2.50 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms. Pb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1710772
title: Materials Data on Tl2HgSb by Materials Project

description: HgTl2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgTl2Sb ribbons oriented in the (1, 0, 0) direction. Hg1+ is bonded in a linear geometry to two equivalent Tl1+ atoms. Both Hg–Tl bond lengths are 2.99 Å. Tl1+ is bonded in a linear geometry to one Hg1+ and one Sb3- atom. The Tl–Sb bond length is 2.75 Å. Sb3- is bonded in a linear geometry to two equivalent Tl1+ atoms.
DOI: 10.17188/1710773
title: Materials Data on CdH20C2S2(NO2)6 by Materials Project

description: (CN3H6)2CdH8(SO6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two guanidinium molecules and one CdH8(SO6)2 cluster. In the CdH8(SO6)2 cluster, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.36 Å. There are four inequivalent H1+ sites. In the first 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 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 O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.
DOI: 10.17188/1710774
title: Materials Data on La6ZnSb15 by Materials Project

description: La6ZnSb15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.48 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.47 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.61 Å. Zn2+ is bonded in a 4-coordinate geometry to six Sb+1.33- atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–3.33 Å. There are ten inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 3.08–3.12 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are one shorter (3.05 Å) and one longer (3.09 Å) Sb–Sb bond lengths. In the third Sb+1.33- site, Sb+1.33- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Zn2+, and five Sb+1.33- atoms. There are a spread of Sb–Sb bond distances ranging from 2.99–3.25 Å. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.33- atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the fifth Sb+1.33- site, Sb+1.33- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 1-coordinate geometry to three La3+, one Zn2+, and four Sb+1.33- atoms. In the seventh Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.33- atoms. In the eighth Sb+1.33- site, Sb+1.33- is bonded in a 2-coordinate geometry to four equivalent La3+, two equivalent Zn2+, and two equivalent Sb+1.33- atoms. There are one shorter (3.08 Å) and one longer (3.42 Å) Sb–Sb bond lengths. In the ninth Sb+1.33- site, Sb+1.33- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.33- atoms. There are one shorter (3.00 Å) and one longer (3.26 Å) Sb–Sb bond lengths. In the tenth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four La3+ and four Sb+1.33- atoms.
DOI: 10.17188/1710775
title: Materials Data on Y2Ni3N4 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: 10.17188/1710776
title: Materials Data on VInO4 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: 10.17188/1710777
title: Materials Data on LaCeB12 by Materials Project

description: CeLaB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Ce–B bond lengths are 3.04 Å. La3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All La–B bond lengths are 3.04 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and five equivalent B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length.
DOI: 10.17188/1710778
title: Materials Data on Sr2PrCu3(PbO4)2 by Materials Project

description: Pb2Sr2PrCu3O8 crystallizes in the triclinic P-1 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 2.64–2.82 Å. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.52 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu+1.67+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with eight OSr2Pr2Cu2 octahedra, edges with three equivalent OSr2Pr2Cu2 octahedra, and faces with two equivalent OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr2Pr2Cu2 octahedra, edges with four equivalent OSr4CuPb octahedra, and faces with two equivalent OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1710779
title: Materials Data on Mg2Mn(PO4)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