cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715029
title: Materials Data on RbBa2Ni2F9 by Materials Project

description: RbBa2Ni2F9 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with four equivalent BaF12 cuboctahedra, and faces with four NiF6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Rb–F bond distances ranging from 2.88–3.12 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent BaF12 cuboctahedra, faces with four equivalent RbF12 cuboctahedra, and faces with six NiF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.94 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 2.72–3.14 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent NiF6 octahedra, a faceface with one RbF12 cuboctahedra, and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.98 Å) and three longer (2.09 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent NiF6 octahedra, faces with three equivalent RbF12 cuboctahedra, and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.98 Å) and three longer (2.11 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, three Ba2+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two Ba2+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Rb1+, three Ba2+, and two Ni2+ atoms.
DOI: 10.17188/1715030
title: Materials Data on NaH3C4O5 by Materials Project

description: NaC4H3O5 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two NaC4H3O5 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.31 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are three 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 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one C+1.50+, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one C+1.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C+1.50+ atom.
DOI: 10.17188/1715031
title: Materials Data on YMg2 by Materials Project

description: Mg2Y is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve equivalent MgY3Mg9 cuboctahedra, faces with seven equivalent YY6Mg6 cuboctahedra, and faces with thirteen equivalent MgY3Mg9 cuboctahedra. There are three shorter (3.26 Å) and six longer (3.33 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.45 Å. Y is bonded to six equivalent Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve equivalent MgY3Mg9 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen equivalent MgY3Mg9 cuboctahedra. All Y–Y bond lengths are 3.33 Å.
DOI: 10.17188/1715032
title: Materials Data on PmLuMg2 by Materials Project

description: Mg2LuPm is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Pm atoms. All Mg–Lu bond lengths are 3.29 Å. All Mg–Pm bond lengths are 3.29 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Pm atoms. All Lu–Pm bond lengths are 3.80 Å. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Lu atoms.
DOI: 10.17188/1715033
title: Materials Data on SeO3 by Materials Project

description: SeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SeO3 clusters. Se6+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.62 Å) and two longer (1.63 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.
DOI: 10.17188/1715034
title: Materials Data on Li4NbFe(WO6)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: 10.17188/1715036
title: Materials Data on Co5Te3O16 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: 10.17188/1715037
title: Materials Data on Cr2HgS4 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: 10.17188/1715038
title: Materials Data on CaCdSn by Materials Project

description: CaCdSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four equivalent Cd and six equivalent Sn atoms. All Ca–Cd bond lengths are 3.04 Å. All Ca–Sn bond lengths are 3.51 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Sn atoms. All Cd–Sn bond lengths are 3.04 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Cd atoms.
DOI: 10.17188/1715041
title: Materials Data on Ta3Os2 by Materials Project

description: Ta3Os2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and seven Os atoms. There are two shorter (2.74 Å) and one longer (2.88 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.92–3.29 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and eight Os atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–3.19 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.86 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.85 Å. In the fifth Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–2.90 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to seven Os atoms. There are a spread of Ta–Os bond distances ranging from 2.53–2.89 Å. In the seventh Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are a spread of Ta–Os bond distances ranging from 2.84–2.90 Å. There are five inequivalent Os sites. In the first Os site, Os is bonded to six Ta and six Os atoms to form distorted OsTa6Os6 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa6Os6 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.81 Å) Os–Os bond lengths. In the second Os site, Os is bonded to eight Ta and four equivalent Os atoms to form OsTa8Os4 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa8Os4 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the third Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa8Os4 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa6Os6 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.86 Å) Os–Os bond lengths. In the fourth Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa6Os6 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa8Os4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.84 Å) Os–Os bond lengths. In the fifth Os site, Os is bonded in a distorted linear geometry to five Ta and five Os atoms.
DOI: 10.17188/1715042
title: Materials Data on Co4P6SN12 by Materials Project

description: Co4P6N12S crystallizes in the tetragonal I-42m space group. The structure is three-dimensional and consists of two Co4P6N12S frameworks. Co2+ is bonded in a 3-coordinate geometry to three N3- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Co–N bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted T-shaped geometry to three N3- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) P–N bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All P–N bond lengths are 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Co2+, one P5+, and one S2- atom. The N–S bond length is 2.07 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Co2+ and two P5+ atoms. S2- is bonded in a tetrahedral geometry to four equivalent N3- atoms.
DOI: 10.17188/1715043
title: Materials Data on MnB10(H13O4)2 by Materials Project

description: Mn(H2O)6(BH)10(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty boranediylradical molecules, four manganese hexahydrate molecules, and eight water molecules.
DOI: 10.17188/1715044
title: Materials Data on Rb3BiBr6 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: 10.17188/1715045
title: Materials Data on K2RbLaV2O8 by Materials Project

description: RbK2LaV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent LaO6 octahedra. There are six shorter (3.20 Å) and six longer (3.58 Å) Rb–O bond lengths. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.58 Å) and six longer (3.11 Å) K–O bond lengths. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All La–O bond lengths are 2.39 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LaO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.69 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent K1+, one La3+, and one V5+ atom.
DOI: 10.17188/1715046
title: Materials Data on Ca2FeOsO6 by Materials Project

description: Ca2FeOsO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. All Os–O bond lengths are 1.99 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Fe–O bond distances ranging from 2.02–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Os5+, and one Fe3+ atom to form distorted corner-sharing OCa2FeOs tetrahedra.
DOI: 10.17188/1715047
title: Materials Data on Cs2KInCl6 by Materials Project

description: Cs2KInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.95 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one In3+ atom.
DOI: 10.17188/1715048
title: Materials Data on Li2TlHg by Materials Project

description: Li2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Li–Hg bond lengths are 2.94 Å. All Li–Tl bond lengths are 2.94 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1715049
title: Materials Data on NdCoSi3 by Materials Project

description: NdCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, face, and corner-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.01–3.24 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. All Co–Si bond lengths are 2.27 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Nd3+, one Co1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Nd3+, two equivalent Co1+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1715050
title: Materials Data on Sn4Rh by Materials Project

description: RhSn4 crystallizes in the tetragonal I4_1/acd space group. The structure is two-dimensional and consists of four RhSn4 sheets oriented in the (0, 0, 1) direction. Rh is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. There are four shorter (2.78 Å) and four longer (2.79 Å) Rh–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to two equivalent Rh atoms.
DOI: 10.17188/1715051
title: Materials Data on Li3Ti2(FeO4)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: 10.17188/1715052
title: Materials Data on Ca(HoTe2)2 by Materials Project

description: Ca(HoTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent HoTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.15 Å) and four longer (3.20 Å) Ca–Te bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.03 Å) and four longer (3.10 Å) Ho–Te bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six HoTe6 octahedra. There are four shorter (3.09 Å) and two longer (3.11 Å) Ho–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Ho3+ atoms to form a mixture of edge and corner-sharing TeCa2Ho3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ho3+ atoms.
DOI: 10.17188/1715053
title: Materials Data on Co2OF3 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: 10.17188/1715054
title: Materials Data on SrPrGa3O7 by Materials Project

description: SrPrGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.99 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.93 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.87 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four OSrPr2Ga tetrahedra and edges with two equivalent OSr2PrGa tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Pr3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and one Ga3+ atom to form distorted OSrPr2Ga tetrahedra that share corners with six OSr2Ga2 tetrahedra and edges with two OPr2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, one Pr3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSr2PrGa tetrahedra.
DOI: 10.17188/1715055
title: Materials Data on BaNdInO4 by Materials Project

description: NdBaInO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.44 Å. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.60 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of In–O bond distances ranging from 2.12–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three equivalent Nd3+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one In3+ atom.