cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662646
title: Materials Data on Sr8Fe4Co4O23 by Materials Project

description: Sr8Co4Fe4O23 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.90 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, faces with four equivalent FeO6 octahedra, and faces with two equivalent CoO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.64–2.93 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to five O atoms to form CoO5 square pyramids that share corners with four equivalent FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is four shorter (1.86 Å) and one longer (1.87 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Sr, one Fe, and one Co atom. In the second O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the third O site, O is bonded to four Sr, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Co atoms. In the fifth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra and faces with eight equivalent OSr4FeCo octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1662647
title: Materials Data on FeCu2As3O11 by Materials Project

description: FeCu2As3O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CuO5 square pyramids and corners with two equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cu–O bond distances ranging from 1.92–2.34 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one As5+, and one O2- atom. The O–O bond length is 2.50 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent O2- atoms.
DOI: 10.17188/1662648
title: Materials Data on GdSiPd by Materials Project

description: GdPdSi crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Si atoms. There are a spread of Gd–Pd bond distances ranging from 3.00–3.24 Å. There are a spread of Gd–Si bond distances ranging from 3.06–3.20 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Gd, one Pd, and three equivalent Si atoms. The Pd–Pd bond length is 2.94 Å. There are two shorter (2.49 Å) and one longer (2.81 Å) Pd–Si bond lengths. Si is bonded in a 10-coordinate geometry to six equivalent Gd, three equivalent Pd, and one Si atom. The Si–Si bond length is 2.43 Å.
DOI: 10.17188/1662650
title: Materials Data on Li4Nb3Ni3(SnO8)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: 10.17188/1662651
title: Materials Data on In2TeAs by Materials Project

description: In2AsTe is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. In+2.50+ is bonded to two equivalent As3- and two equivalent Te2- atoms to form corner-sharing InTe2As2 tetrahedra. Both In–As bond lengths are 2.76 Å. Both In–Te bond lengths are 2.99 Å. As3- is bonded to four equivalent In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent TeIn4 tetrahedra. Te2- is bonded to four equivalent In+2.50+ atoms to form TeIn4 tetrahedra that share corners with four equivalent TeIn4 tetrahedra and corners with eight equivalent AsIn4 tetrahedra.
DOI: 10.17188/1662652
title: Materials Data on Ba2Mn2ClF7 by Materials Project

description: Ba2Mn2ClF7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.46 Å) and one longer (3.48 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.69–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.81–3.26 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.61 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.60 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.14 Å. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Mn2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra.
DOI: 10.17188/1662653
title: Materials Data on Fe21HO32 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: 10.17188/1662654
title: Materials Data on Li8VNi3(PO4)6 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: 10.17188/1662655
title: Materials Data on Er2ReB6 by Materials Project

description: Er2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.73–2.82 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.58–2.61 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.35–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.84–1.95 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B2- atoms.
DOI: 10.17188/1662657
title: Materials Data on SmBi2Au by Materials Project

description: SmAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded to four equivalent Au and eight Bi atoms to form a mixture of edge, face, and corner-sharing SmBi8Au4 cuboctahedra. All Sm–Au bond lengths are 3.30 Å. There are four shorter (3.33 Å) and four longer (3.55 Å) Sm–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent Sm and four equivalent Bi atoms. All Au–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å.
DOI: 10.17188/1662658
title: Materials Data on FeRh by Materials Project

description: FeRh crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Rh atoms to form distorted FeFe6Rh6 cuboctahedra that share corners with twelve FeFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, edges with twelve equivalent RhFe6Rh6 cuboctahedra, faces with six equivalent FeFe6Rh6 cuboctahedra, and faces with twelve equivalent RhFe6Rh6 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Rh bond lengths are 2.64 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six Rh atoms to form distorted FeFe6Rh6 cuboctahedra that share corners with five equivalent RhFe6Rh10 cuboctahedra, corners with twelve FeFe6Rh6 cuboctahedra, edges with ten RhFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, faces with six equivalent FeFe6Rh6 cuboctahedra, and faces with fifteen RhFe6Rh6 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Rh bond lengths are 2.64 Å. In the third Fe site, Fe is bonded to six equivalent Fe and six Rh atoms to form distorted FeFe6Rh6 cuboctahedra that share corners with five equivalent RhFe6Rh10 cuboctahedra, corners with twelve FeFe6Rh6 cuboctahedra, edges with ten RhFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, faces with six equivalent FeFe6Rh6 cuboctahedra, and faces with fifteen RhFe6Rh6 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Rh bond lengths are 2.64 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six Fe and six equivalent Rh atoms to form distorted RhFe6Rh6 cuboctahedra that share corners with twelve RhFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, edges with twelve RhFe6Rh6 cuboctahedra, faces with six equivalent RhFe6Rh6 cuboctahedra, and faces with twelve FeFe6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.70 Å. In the second Rh site, Rh is bonded to six Fe and ten equivalent Rh atoms to form distorted RhFe6Rh10 cuboctahedra that share corners with ten FeFe6Rh6 cuboctahedra, corners with twelve RhFe6Rh6 cuboctahedra, edges with eight FeFe6Rh6 cuboctahedra, edges with sixteen RhFe6Rh6 cuboctahedra, faces with sixteen equivalent RhFe6Rh10 cuboctahedra, and faces with eighteen FeFe6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.70–5.40 Å.
DOI: 10.17188/1662659
title: Materials Data on VCrC2 by Materials Project

description: VCrC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V5+ is bonded to six equivalent C4- atoms to form VC6 octahedra that share corners with six equivalent CrC6 octahedra, edges with six equivalent VC6 octahedra, and edges with six equivalent CrC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All V–C bond lengths are 2.07 Å. Cr3+ is bonded to six equivalent C4- atoms to form CrC6 octahedra that share corners with six equivalent VC6 octahedra, edges with six equivalent VC6 octahedra, and edges with six equivalent CrC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Cr–C bond lengths are 2.05 Å. C4- is bonded to three equivalent V5+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing CV3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1662661
title: Materials Data on LiV(CO3)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: 10.17188/1662662
title: Materials Data on K4MgCu3F12 by Materials Project

description: K4MgCu3F12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with two equivalent MgF6 octahedra, and faces with six equivalent CuF6 octahedra. All K–F bond lengths are 2.88 Å. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.03 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CuF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.05 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mg2+, and one Cu2+ atom.
DOI: 10.17188/1662663
title: Materials Data on Er2(Al3Pd)3 by Materials Project

description: Er2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Er–Pd bond distances ranging from 3.44–3.48 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er, three Pd, and one Al atom. The Al–Al bond length is 2.87 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Er, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Pd, and two equivalent Al atoms.
DOI: 10.17188/1662664
title: Materials Data on Ca2LaRuO6 by Materials Project

description: Ca2LaRuO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.95 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded to two Ca2+, one La3+, and one Ru5+ atom to form distorted corner-sharing OCa2LaRu tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one La3+, and one Ru5+ atom to form distorted corner-sharing OCa2LaRu tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one La3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent La3+, and one Ru5+ atom.
DOI: 10.17188/1662665
title: Materials Data on H5C2S2N3 by Materials Project

description: S2C2N3H5 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two aminothiol molecules, two hydrogen molecules, two isothiocyanatocyanamide molecules, two methanimine molecules, and two CNH4S2 clusters. In each CNH4S2 cluster, C4+ is bonded in a distorted single-bond geometry to one H1+ and two S2- atoms. The C–H bond length is 1.09 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) C–S bond length. N3- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one C4+ and one N3- atom.
DOI: 10.17188/1662667
title: Materials Data on LiH2BrO5 by Materials Project

description: LiH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent BrO4 trigonal pyramids. There are two shorter (2.02 Å) and two longer (2.05 Å) Li–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li, one H, and one Br atom. The O–Br bond length is 2.06 Å. In the second O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one O, and one Br atom. The O–O bond length is 1.45 Å. The O–Br bond length is 2.19 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a single-bond geometry to one H and one O atom. Br is bonded to four O atoms to form distorted BrO4 trigonal pyramids that share corners with two equivalent LiO4 trigonal pyramids.
DOI: 10.17188/1662668
title: Materials Data on RbMnPO4 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