cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707232
title: Materials Data on TeH6S(NO5)2 by Materials Project

description: N2Te(OH)6SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfuric acid molecules, and four Te(OH)6 clusters. In each Te(OH)6 cluster, 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 1.00 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 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.93 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom.
DOI: 10.17188/1707233
title: Materials Data on Sm7Pt3 by Materials Project

description: Sm7Pt3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three Pt atoms. All Sm–Pt bond lengths are 2.93 Å. In the second Sm site, Sm is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.94 Å) and one longer (3.03 Å) Sm–Pt bond lengths. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.94 Å) and one longer (3.04 Å) Sm–Pt bond lengths. In the fourth Sm site, Sm is bonded in a distorted water-like geometry to two equivalent Pt atoms. Both Sm–Pt bond lengths are 2.90 Å. In the fifth Sm site, Sm is bonded in a distorted water-like geometry to two Pt atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Sm–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six Sm atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six Sm atoms.
DOI: 10.17188/1707234
title: Materials Data on Ba2MnV2HO9 by Materials Project

description: Ba2V2MnHO9 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 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one V5+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Mn3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom.
DOI: 10.17188/1707235
title: Materials Data on Na3TiF6 by Materials Project

description: Na3TiF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent TiF6 octahedra. All Na–F bond lengths are 2.95 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.19 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Ti3+ atom.
DOI: 10.17188/1707236
title: Materials Data on CoS3N3O2 by Materials Project

description: CoN3S3O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CoN3S3O2 clusters. Co3+ is bonded in a distorted tetrahedral geometry to two N+2.33+ and two S2- atoms. Both Co–N bond lengths are 1.64 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Co–S bond lengths. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Co3+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Co3+ and one O2- atom. The N–O bond length is 1.18 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Co3+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Co3+ and one N+2.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.
DOI: 10.17188/1707237
title: Materials Data on VZnBiO5 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: 10.17188/1707238
title: Materials Data on Zn2AgRh by Materials Project

description: RhAgZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RhAgZn2 ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to two equivalent Zn atoms. Both Rh–Zn bond lengths are 2.40 Å. Ag is bonded in a linear geometry to two equivalent Zn atoms. Both Ag–Zn bond lengths are 2.53 Å. Zn is bonded in a linear geometry to one Rh and one Ag atom.
DOI: 10.17188/1707239
title: Materials Data on YbCd3 by Materials Project

description: YbCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Cd atoms to form YbCd12 cuboctahedra that share corners with six equivalent YbCd12 cuboctahedra, corners with twelve CdYb4Cd8 cuboctahedra, edges with eighteen CdYb4Cd8 cuboctahedra, faces with eight equivalent YbCd12 cuboctahedra, and faces with twelve CdYb4Cd8 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.30 Å) Yb–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Yb and eight Cd atoms to form distorted CdYb4Cd8 cuboctahedra that share corners with four equivalent YbCd12 cuboctahedra, corners with fourteen equivalent CdYb4Cd8 cuboctahedra, edges with six equivalent YbCd12 cuboctahedra, edges with twelve CdYb4Cd8 cuboctahedra, faces with four equivalent YbCd12 cuboctahedra, and faces with sixteen CdYb4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.19–3.37 Å. In the second Cd site, Cd is bonded to four equivalent Yb and eight Cd atoms to form distorted CdYb4Cd8 cuboctahedra that share corners with four equivalent YbCd12 cuboctahedra, corners with fourteen CdYb4Cd8 cuboctahedra, edges with six equivalent YbCd12 cuboctahedra, edges with twelve CdYb4Cd8 cuboctahedra, faces with four equivalent YbCd12 cuboctahedra, and faces with sixteen CdYb4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.19–3.37 Å. In the third Cd site, Cd is bonded to four equivalent Yb and eight Cd atoms to form distorted CdYb4Cd8 cuboctahedra that share corners with four equivalent YbCd12 cuboctahedra, corners with fourteen CdYb4Cd8 cuboctahedra, edges with six equivalent YbCd12 cuboctahedra, edges with twelve CdYb4Cd8 cuboctahedra, faces with four equivalent YbCd12 cuboctahedra, and faces with sixteen CdYb4Cd8 cuboctahedra.
DOI: 10.17188/1707240
title: Materials Data on Li by Materials Project

description: Li crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six Li atoms. There are a spread of Li–Li bond distances ranging from 2.70–3.04 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight Li atoms. There are a spread of Li–Li bond distances ranging from 2.78–3.08 Å.
DOI: 10.17188/1707241
title: Materials Data on AlPH8(CCl)3 by Materials Project

description: C3PH8AlCl3 is Ammonia-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two aluminum trichloride molecules and two trimethylphosphine molecules.
DOI: 10.17188/1707242
title: Materials Data on Ta2TcRu by Materials Project

description: Ta2TcRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2TcRu ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Tc and one Ru atom. The Ta–Tc bond length is 2.24 Å. The Ta–Ru bond length is 2.25 Å. Tc is bonded in a linear geometry to two equivalent Ta atoms. Ru is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1707243
title: Materials Data on ScZn2Cd by Materials Project

description: ScCdZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScCdZn2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Zn atoms. Both Sc–Zn bond lengths are 2.76 Å. Cd is bonded in a linear geometry to two equivalent Zn atoms. Both Cd–Zn bond lengths are 2.75 Å. Zn is bonded in a linear geometry to one Sc and one Cd atom.
DOI: 10.17188/1707244
title: Materials Data on ZrB4Ir3 by Materials Project

description: ZrIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine equivalent B3- atoms. There are three shorter (2.62 Å) and six longer (2.64 Å) Zr–B bond lengths. Ir+3.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.46 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a body-centered cubic geometry to six equivalent Ir+3.33+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four equivalent Ir+3.33+, and two equivalent B3- atoms. Both B–B bond lengths are 2.24 Å.
DOI: 10.17188/1707245
title: Materials Data on NaMn3V4O12 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: 10.17188/1707246
title: Materials Data on SrMg6Ni by Materials Project

description: SrMg6Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ni atoms. There are a spread of Sr–Mg bond distances ranging from 3.28–3.61 Å. Both Sr–Ni bond lengths are 3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Sr, two equivalent Mg, and one Ni atom. Both Mg–Mg bond lengths are 2.99 Å. The Mg–Ni bond length is 2.72 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two equivalent Ni atoms. There are four shorter (3.22 Å) and two longer (3.32 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 3.38 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Sr, three Mg, and two equivalent Ni atoms. The Mg–Mg bond length is 3.37 Å. Both Mg–Ni bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. Ni is bonded in a 10-coordinate geometry to two equivalent Sr and eight Mg atoms.
DOI: 10.17188/1707247
title: Materials Data on CoN12 by Materials Project

description: CoN12 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CoN12 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 4-coordinate geometry to four N+0.33- atoms. There is two shorter (1.50 Å) and two longer (1.98 Å) Co–N bond length. In the second Co4+ site, Co4+ is bonded in a 4-coordinate geometry to six N+0.33- atoms. There are a spread of Co–N bond distances ranging from 1.54–2.70 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Co4+ and one N+0.33- atom. The N–N bond length is 1.68 Å. In the second N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to three N+0.33- atoms. There is one shorter (1.54 Å) and one longer (2.08 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two N+0.33- atoms. The N–N bond length is 0.97 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 0.99 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to two N+0.33- atoms. The N–N bond length is 2.84 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one Co4+ and two N+0.33- atoms. There is one shorter (0.87 Å) and one longer (2.72 Å) N–N bond length. In the eighth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 0.80 Å. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Co4+ atom. In the eleventh N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Co4+ and three N+0.33- atoms. The N–N bond length is 2.73 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Co4+ and one N+0.33- atom.
DOI: 10.17188/1707248
title: Materials Data on CuTe by Materials Project

description: CuTe crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two CuTe ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded in a water-like geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.41 Å. Te2- is bonded in a water-like geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1707249
title: Materials Data on SmHg2 by Materials Project

description: SmHg2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Hg atoms to form a mixture of edge and face-sharing SmHg12 cuboctahedra. All Sm–Hg bond lengths are 3.38 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.87 Å.
DOI: 10.17188/1707250
title: Materials Data on Tb4C2Br3 by Materials Project

description: Tb4C2Br3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent C and four Br atoms to form distorted TbC2Br4 octahedra that share corners with four TbC4Br2 octahedra and edges with ten TbC2Br4 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Tb–C bond lengths are 2.43 Å. There are a spread of Tb–Br bond distances ranging from 2.78–3.19 Å. In the second Tb site, Tb is bonded to four C and two equivalent Br atoms to form a mixture of edge and corner-sharing TbC4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tb–C bond distances ranging from 2.60–2.71 Å. Both Tb–Br bond lengths are 2.96 Å. In the third Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.51 Å) and one longer (2.55 Å) Tb–C bond lengths. There are one shorter (2.93 Å) and two longer (3.00 Å) Tb–Br bond lengths. In the fourth Tb site, Tb is bonded to three C and three Br atoms to form a mixture of distorted edge and corner-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.46 Å) and one longer (2.56 Å) Tb–C bond lengths. There are one shorter (2.91 Å) and two longer (3.16 Å) Tb–Br bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Tb atoms to form a mixture of edge and corner-sharing CTb6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C site, C is bonded to six Tb atoms to form edge-sharing CTb6 octahedra. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to four Tb atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Tb atoms. In the third Br site, Br is bonded in a 5-coordinate geometry to five Tb atoms.
DOI: 10.17188/1707251
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
DOI: 10.17188/1707252
title: Materials Data on Sr2CoSe2(ClO3)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: 10.17188/1707253
title: Materials Data on Na2Ni2O3 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: 10.17188/1707254
title: Materials Data on Tb(MnAl2)4 by Materials Project

description: TbMn4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to eight equivalent Mn and twelve Al atoms. All Tb–Mn bond lengths are 3.36 Å. There are four shorter (2.96 Å) and eight longer (3.25 Å) Tb–Al bond lengths. Mn is bonded to two equivalent Tb, two equivalent Mn, and eight Al atoms to form distorted MnTb2Mn2Al8 cuboctahedra that share corners with eight equivalent AlTb2Mn4Al6 cuboctahedra, corners with ten equivalent MnTb2Mn2Al8 cuboctahedra, edges with four equivalent MnTb2Mn2Al8 cuboctahedra, edges with four equivalent AlTb2Mn4Al6 cuboctahedra, faces with six equivalent MnTb2Mn2Al8 cuboctahedra, and faces with eight equivalent AlTb2Mn4Al6 cuboctahedra. Both Mn–Mn bond lengths are 2.58 Å. There are four shorter (2.56 Å) and four longer (2.66 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.87 Å. In the second Al site, Al is bonded to two equivalent Tb, four equivalent Mn, and six Al atoms to form distorted AlTb2Mn4Al6 cuboctahedra that share corners with eight equivalent MnTb2Mn2Al8 cuboctahedra, corners with ten equivalent AlTb2Mn4Al6 cuboctahedra, edges with three equivalent AlTb2Mn4Al6 cuboctahedra, edges with four equivalent MnTb2Mn2Al8 cuboctahedra, faces with seven equivalent AlTb2Mn4Al6 cuboctahedra, and faces with eight equivalent MnTb2Mn2Al8 cuboctahedra. Both Al–Al bond lengths are 2.80 Å.
DOI: 10.17188/1707255
title: Materials Data on Ba3In2(PO4)4 by Materials Project

description: Ba3In2P4O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.49 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one In3+, and one P5+ atom.