cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1195070
title: Materials Data on FeTe2 by Materials Project

description: FeTe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent Te+1.50- atoms to form a mixture of corner and edge-sharing FeTe6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.56 Å) and four longer (2.57 Å) Fe–Te bond lengths. Te+1.50- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1195071
title: Materials Data on Dy3InC by Materials Project

description: Dy3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Dy–In bond lengths are 3.48 Å. Both Dy–C bond lengths are 2.46 Å. In is bonded to twelve equivalent Dy atoms to form InDy12 cuboctahedra that share corners with twelve equivalent InDy12 cuboctahedra, faces with six equivalent InDy12 cuboctahedra, and faces with eight equivalent CDy6 octahedra. C is bonded to six equivalent Dy atoms to form CDy6 octahedra that share corners with six equivalent CDy6 octahedra and faces with eight equivalent InDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195072
title: Materials Data on Mn3P by Materials Project

description: Mn3P crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Mn–P bond distances ranging from 2.28–2.33 Å. In the second Mn site, Mn is bonded in a distorted water-like geometry to two equivalent P atoms. There are one shorter (2.30 Å) and one longer (2.37 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Mn–P bond distances ranging from 2.25–2.41 Å. P is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1195073
title: Materials Data on InGaS3 by Materials Project

description: InGaS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two InGaS3 sheets oriented in the (0, 1, 0) direction. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–S bond distances ranging from 2.58–2.71 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ga–S bond distances ranging from 2.26–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent In3+ and one Ga3+ atom.
DOI: 10.17188/1195074
title: Materials Data on ThSnPt by Materials Project

description: ThPtSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Th is bonded to four equivalent Pt and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing ThSn6Pt4 tetrahedra. All Th–Pt bond lengths are 2.95 Å. All Th–Sn bond lengths are 3.41 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.95 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Th and four equivalent Pt atoms.
DOI: 10.17188/1195075
title: Materials Data on Nb(FeGe)6 by Materials Project

description: Nb(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nb is bonded to eight Ge atoms to form distorted edge-sharing NbGe8 hexagonal bipyramids. There are two shorter (2.70 Å) and six longer (2.88 Å) Nb–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to four equivalent Fe and six Ge atoms. All Fe–Fe bond lengths are 2.50 Å. There are four shorter (2.47 Å) and two longer (2.59 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Nb, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Nb and six equivalent Fe atoms.
DOI: 10.17188/1195076
title: Materials Data on YbCuS2 by Materials Project

description: YbCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–S bond distances ranging from 2.70–2.91 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YbS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Cu–S bond distances ranging from 2.22–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SYb3Cu3 octahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb3+ and one Cu1+ atom.
DOI: 10.17188/1195077
title: Materials Data on ThPb by Materials Project

description: ThPb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to eight equivalent Pb atoms. All Th–Pb bond lengths are 3.44 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Th atoms.
DOI: 10.17188/1195078
title: Materials Data on Ta5Si3 by Materials Project

description: Ta5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ta–Si bond distances ranging from 2.61–2.73 Å. In the second Ta site, Ta is bonded to six Si atoms to form distorted corner-sharing TaSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are four shorter (2.57 Å) and two longer (2.98 Å) Ta–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Ta atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ta and one Si atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1195079
title: Materials Data on URe2 by Materials Project

description: URe2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to one U and twelve Re atoms. The U–U bond length is 2.66 Å. There are a spread of U–Re bond distances ranging from 3.06–3.28 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, face, and corner-sharing ReU6Re6 cuboctahedra. There are two shorter (2.63 Å) and four longer (2.64 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, face, and corner-sharing ReU6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.67–2.85 Å. In the third Re site, Re is bonded to six equivalent U and six Re atoms to form a mixture of edge, face, and corner-sharing ReU6Re6 cuboctahedra.
DOI: 10.17188/1195080
title: Materials Data on Pu2C3 by Materials Project

description: Pu2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pu3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Pu–C bond distances ranging from 2.47–2.80 Å. C2- is bonded to six equivalent Pu3+ and one C2- atom to form a mixture of distorted edge, corner, and face-sharing CPu6C trigonal bipyramids. The C–C bond length is 1.39 Å.
DOI: 10.17188/1195081
title: Materials Data on PbCO3 by Materials Project

description: PbCO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one C4+ atom.
DOI: 10.17188/1195082
title: Materials Data on NiSb2 by Materials Project

description: NiSb2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Sb1- atoms to form a mixture of edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.55 Å) and four longer (2.59 Å) Ni–Sb bond lengths. Sb1- is bonded in a 4-coordinate geometry to three equivalent Ni2+ and one Sb1- atom. The Sb–Sb bond length is 2.91 Å.
DOI: 10.17188/1195083
title: Materials Data on Li2GePbS4 by Materials Project

description: Li2PbGeS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.47 Å. Pb2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.10 Å) and four longer (3.23 Å) Pb–S bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ge–S bond lengths are 2.24 Å. S2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Pb2+, and one Ge4+ atom.
DOI: 10.17188/1195084
title: Materials Data on Eu2TeO2 by Materials Project

description: Eu2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Eu–Te bond lengths are 3.66 Å. All Eu–O bond lengths are 2.30 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Eu3+ atoms. O2- is bonded to four equivalent Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra.
DOI: 10.17188/1195085
title: Materials Data on LaGeRu by Materials Project

description: LaRuGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Ge atoms. All La–Ru bond lengths are 3.09 Å. There are four shorter (3.21 Å) and one longer (3.58 Å) La–Ge bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to five equivalent La and four equivalent Ru atoms.
DOI: 10.17188/1195086
title: Materials Data on Dy3SnC by Materials Project

description: Dy3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent Sn and two equivalent C atoms. All Dy–Sn bond lengths are 3.46 Å. Both Dy–C bond lengths are 2.45 Å. Sn is bonded to twelve equivalent Dy atoms to form SnDy12 cuboctahedra that share corners with twelve equivalent SnDy12 cuboctahedra, faces with six equivalent SnDy12 cuboctahedra, and faces with eight equivalent CDy6 octahedra. C is bonded to six equivalent Dy atoms to form CDy6 octahedra that share corners with six equivalent CDy6 octahedra and faces with eight equivalent SnDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195087
title: Materials Data on Mg3As2 by Materials Project

description: Mg3As2 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Mg2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing MgAs4 tetrahedra. There are a spread of Mg–As bond distances ranging from 2.63–2.74 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. In the second As3- site, As3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1195088
title: Materials Data on La(GeRu)2 by Materials Project

description: LaRu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All La–Ru bond lengths are 3.34 Å. All La–Ge bond lengths are 3.36 Å. Ru is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La and four equivalent Ru atoms.
DOI: 10.17188/1195089
title: Materials Data on EuInAu by Materials Project

description: EuAuIn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to five equivalent Au and six equivalent In atoms. There are a spread of Eu–Au bond distances ranging from 3.20–3.34 Å. There are a spread of Eu–In bond distances ranging from 3.42–3.53 Å. Au is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent In atoms. There are a spread of Au–In bond distances ranging from 2.86–2.94 Å. In is bonded in a 4-coordinate geometry to six equivalent Eu and four equivalent Au atoms.
DOI: 10.17188/1195090
title: Materials Data on UCuAs2 by Materials Project

description: UCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.95 Å) and four longer (2.98 Å) U–As bond lengths. Cu2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Cu2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent As3- atoms. All As–As bond lengths are 2.80 Å.
DOI: 10.17188/1195091
title: Materials Data on ZrNi2Sb by Materials Project

description: ZrNi2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sb atoms. All Zr–Ni bond lengths are 2.74 Å. All Zr–Sb bond lengths are 3.16 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.74 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Ni atoms.
DOI: 10.17188/1195092
title: Materials Data on Co2Si by Materials Project

description: Co2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.60 Å. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.33–2.57 Å. Si4- is bonded in a 10-coordinate geometry to ten Co2+ atoms.
DOI: 10.17188/1195093
title: Materials Data on Zr2InNi2 by Materials Project

description: Zr2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.17 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Zr, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.55 Å. Both Ni–In bond lengths are 2.85 Å. In is bonded to eight equivalent Zr and four equivalent Ni atoms to form a mixture of distorted corner and face-sharing InZr8Ni4 cuboctahedra.
DOI: 10.17188/1195094
title: Materials Data on In2Se3 by Materials Project

description: In2Se3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three In2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form distorted corner-sharing InSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.76 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.70 Å) and three longer (3.42 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one In3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six In3+ atoms.
DOI: 10.17188/1195095
title: Materials Data on EuF3 by Materials Project

description: EuF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Eu–F bond distances ranging from 2.38–2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Eu3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Eu3+ atoms.
DOI: 10.17188/1195096
title: Materials Data on Dy(CrSi)2 by Materials Project

description: DyCr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Dy–Si bond lengths are 2.99 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1195097
title: Materials Data on Ce2MgNi2 by Materials Project

description: Ce2Ni2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.96 Å. Ce is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.82 Å) and four longer (2.89 Å) Ce–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Ce, and one Ni atom. The Ni–Ni bond length is 2.74 Å.
DOI: 10.17188/1195098
title: Materials Data on TmIn5Co by Materials Project

description: TmCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve In atoms to form TmIn12 cuboctahedra that share corners with four equivalent TmIn12 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra. There are four shorter (3.22 Å) and eight longer (3.24 Å) Tm–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.71 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Tm and eight equivalent In atoms to form distorted InTm4In8 cuboctahedra that share corners with four equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra. All In–In bond lengths are 3.24 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. There are one shorter (2.92 Å) and four longer (3.22 Å) In–In bond lengths.
DOI: 10.17188/1195099
title: Materials Data on UMnSe3 by Materials Project

description: UMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.25 Å. Mn2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.44 Å) and four longer (2.48 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent U4+ and two equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent U4+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1195100
title: Materials Data on Ba3(InP2)2 by Materials Project

description: Ba3(InP2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form BaP6 octahedra that share corners with ten equivalent BaP6 octahedra, corners with four equivalent InP4 tetrahedra, edges with two equivalent BaP6 octahedra, edges with four equivalent InP4 tetrahedra, and faces with two equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Ba–P bond distances ranging from 3.19–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with seven BaP6 octahedra, corners with six equivalent InP4 tetrahedra, edges with six equivalent BaP6 octahedra, edges with three equivalent InP4 tetrahedra, and a faceface with one BaP6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Ba–P bond distances ranging from 3.18–3.75 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with eight BaP6 octahedra, corners with two equivalent InP4 tetrahedra, edges with five BaP6 octahedra, and an edgeedge with one InP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–85°. There are a spread of In–P bond distances ranging from 2.60–2.67 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing PBa4In2 pentagonal pyramids. In the second P3- site, P3- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent In3+ atoms.