cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190709
title: Materials Data on NbNi3 by Materials Project

description: Ni3Nb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve equivalent NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.56–2.66 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with sixteen NiNb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.72 Å. In the second Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra.
DOI: 10.17188/1190711
title: Materials Data on Ni8P3 by Materials Project

description: Ni8P3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ni+1.12+ sites. In the first Ni+1.12+ site, Ni+1.12+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.33 Å. In the second Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.53 Å. In the third Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.44 Å) Ni–P bond lengths. In the fourth Ni+1.12+ site, Ni+1.12+ is bonded to four P3- atoms to form a mixture of distorted edge, face, and corner-sharing NiP4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.40 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 10-coordinate geometry to ten Ni+1.12+ atoms. In the second P3- site, P3- is bonded in a distorted q6 geometry to ten Ni+1.12+ atoms. In the third P3- site, P3- is bonded in a body-centered cubic geometry to eight Ni+1.12+ atoms.
DOI: 10.17188/1190712
title: Materials Data on NaNd(GaS2)4 by Materials Project

description: NaNdGa4S8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 3.07–3.20 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.99 Å) and four longer (3.02 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.00 Å) and four longer (3.02 Å) Nd–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ga3+ atoms. In the fourth S2- site, S2- is bonded to one Na1+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing SNaNdGa2 trigonal pyramids.
DOI: 10.17188/1190713
title: Materials Data on Na4Hf2(GeO4)3 by Materials Project

description: Na4Hf2(GeO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.47 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.63 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.13 Å) Hf–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Hf4+, and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3HfGe trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hf4+, and one Ge4+ atom.
DOI: 10.17188/1190714
title: Materials Data on NdSe by Materials Project

description: NdSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing NdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Se bond lengths are 2.99 Å. Se2- is bonded to six equivalent Nd2+ atoms to form a mixture of corner and edge-sharing SeNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1190715
title: Materials Data on NaNb3O8 by Materials Project

description: NaNb3O8 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.70 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.42 Å. In the second Nb5+ site, Nb5+ is bonded to eight O2- atoms to form distorted edge-sharing NbO8 hexagonal bipyramids. There are four shorter (2.10 Å) and four longer (2.12 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms.
DOI: 10.17188/1190716
title: Materials Data on NaTa3O8 by Materials Project

description: NaTaO3Ta2O5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, and edges with eight equivalent TaO7 pentagonal bipyramids. There are four shorter (2.55 Å) and four longer (2.71 Å) Na–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO8 hexagonal bipyramids, corners with two equivalent TaO7 pentagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.95–2.35 Å. In the second Ta5+ site, Ta5+ is bonded to eight O2- atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent TaO7 pentagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. There are four shorter (2.09 Å) and four longer (2.10 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms.
DOI: 10.17188/1190719
title: Materials Data on Y3FeB7 by Materials Project

description: Y3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Y–B bond distances ranging from 2.62–2.68 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Y–B bond distances ranging from 2.61–2.72 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. There are two shorter (2.26 Å) and eight longer (2.27 Å) Fe–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four equivalent Y, two equivalent Fe, and two equivalent B atoms. Both B–B bond lengths are 1.71 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Y, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.96 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four Y, two equivalent Fe, and three B atoms. There is one shorter (1.80 Å) and one longer (1.90 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Y and three B atoms. Both B–B bond lengths are 1.95 Å.
DOI: 10.17188/1190720
title: Materials Data on CuO by Materials Project

description: CuO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.12 Å. O2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1190721
title: Materials Data on MnS2 by Materials Project

description: MnS2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent S2- atoms to form corner-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Mn–S bond lengths are 2.30 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms.
DOI: 10.17188/1190722
title: Materials Data on TiCdO3 by Materials Project

description: CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ti–O bond length. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OTi2Cd2 tetrahedra.
DOI: 10.17188/1190723
title: Materials Data on Sr2CaUO6 by Materials Project

description: Sr2CaUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.51–3.13 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of U–O bond distances ranging from 2.09–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one U6+ atom to form distorted corner-sharing OSr2CaU tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one U6+ atom.
DOI: 10.17188/1190724
title: Materials Data on Ba2SrUO6 by Materials Project

description: Ba2SrUO6 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 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Sr–O bond distances ranging from 2.50–2.52 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are two shorter (2.10 Å) and four longer (2.11 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom.
DOI: 10.17188/1190725
title: Materials Data on LaCd(BO2)5 by Materials Project

description: LaCd(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.77 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.48 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+, one Cd2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, two equivalent Cd2+, and one B3+ atom.
DOI: 10.17188/1190726
title: Materials Data on SmCd(BO2)5 by Materials Project

description: SmCd(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.88 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.50 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sm3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+, one Cd2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+, two equivalent Cd2+, and one B3+ atom.
DOI: 10.17188/1190727
title: Materials Data on Ba2Mg(PO4)2 by Materials Project

description: Ba2Mg(PO4)2 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 to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with three equivalent MgO6 octahedra, corners with two equivalent BaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–78°. There are a spread of Ba–O bond distances ranging from 2.76–2.96 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 2.68–3.13 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent BaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, an edgeedge with one BaO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.42 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 two equivalent MgO6 octahedra, a cornercorner with one BaO7 pentagonal bipyramid, an edgeedge with one MgO6 octahedra, and an edgeedge with one BaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent BaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–43°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1190728
title: Materials Data on Ca2Ta2O6F by Materials Project

description: Ca2Ta2O6F crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent F1- atoms. All Ca–O bond lengths are 2.52 Å. Both Ca–F bond lengths are 2.25 Å. Ta+4.50+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ta–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Ta+4.50+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent FCa4 tetrahedra, corners with twelve equivalent OCa2Ta2 tetrahedra, an edgeedge with one FCa4 tetrahedra, and edges with four equivalent OCa2Ta2 tetrahedra. F1- is bonded to four equivalent Ca2+ atoms to form FCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with twelve equivalent OCa2Ta2 tetrahedra, and edges with six equivalent OCa2Ta2 tetrahedra.