cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689748
title: Materials Data on Mg2TiBO5 by Materials Project

description: Mg2TiBO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.05 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.10 Å) and two longer (2.13 Å) Mg–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–63°. There are a spread of Ti–O bond distances ranging from 2.01–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Ti3+, and one B3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Ti3+, and one B3+ atom. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti3+ atoms to form OMg3Ti2 square pyramids that share corners with two equivalent OMg3Ti2 square pyramids, corners with three equivalent OMg2Ti2 tetrahedra, edges with three equivalent OMg3Ti2 square pyramids, and an edgeedge with one OMg2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti3+ atoms to form OMg2Ti2 tetrahedra that share corners with three equivalent OMg3Ti2 square pyramids, corners with three equivalent OMg2Ti2 tetrahedra, and an edgeedge with one OMg3Ti2 square pyramid.
DOI: 10.17188/1689749
title: Materials Data on UBr4O9 by Materials Project

description: U(O2Br)3O2BrO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; one BrO cluster; and two U(O2Br)3 ribbons oriented in the (1, 1, 0) direction. In the BrO cluster, O2- is bonded in a distorted L-shaped geometry to two equivalent Br+3.50+ atoms. There are one shorter (1.73 Å) and one longer (2.39 Å) O–Br bond lengths. Br+3.50+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. In each U(O2Br)3 ribbon, U4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.87 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.79 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. There are three inequivalent Br+3.50+ sites. In the first Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the second Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the third Br+3.50+ site, Br+3.50+ is bonded in a linear geometry to two O2- atoms.
DOI: 10.17188/1689750
title: Materials Data on Mg3Ti(BO4)2 by Materials Project

description: Mg3TiB2O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. There are two inequivalent B3+ sites. In the first 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 1.36–1.42 Å. In the second 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 1.35–1.44 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ti4+, and one B3+ atom to form distorted corner-sharing OMg2TiB tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 tetrahedra that share corners with six OMg2TiB tetrahedra and edges with two equivalent OMg3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Mg2+ and one Ti4+ atom to form distorted OMg3Ti tetrahedra that share corners with three OMg2TiB tetrahedra and edges with two equivalent OMg2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Ti4+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom.
DOI: 10.17188/1689751
title: Materials Data on Na2CuO2 by Materials Project

description: Na2CuO2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.56 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.02 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Cu2+ atoms to form edge-sharing ONa4Cu2 octahedra.
DOI: 10.17188/1689752
title: Materials Data on Te(I3O4)2 by Materials Project

description: Te(O2)3(I2O)2(I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, four iodo hypoiodite molecules, two tellurium molecules, and four trioxidane molecules.
DOI: 10.17188/1689753
title: Materials Data on La6MnSb15 by Materials Project

description: La6MnSb15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.29–3.53 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.28–3.52 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to ten Sb+1.33- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.81 Å. Mn2+ is bonded in a 6-coordinate geometry to six Sb+1.33- atoms. There are a spread of Mn–Sb bond distances ranging from 2.61–2.82 Å. There are ten inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a distorted water-like geometry to two equivalent La3+, two equivalent Mn2+, and one Sb+1.33- atom. The Sb–Sb bond length is 3.10 Å. In the second Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.33- atoms. All Sb–Sb bond lengths are 3.14 Å. In the third Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. There are two shorter (3.08 Å) and two longer (3.10 Å) Sb–Sb bond lengths. In the fourth Sb+1.33- site, Sb+1.33- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.33- atoms. Both Sb–Sb bond lengths are 3.00 Å. In the fifth Sb+1.33- site, Sb+1.33- is bonded in a 1-coordinate geometry to three La3+, one Mn2+, and two equivalent Sb+1.33- atoms. In the sixth Sb+1.33- site, Sb+1.33- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.33- atoms. In the seventh Sb+1.33- site, Sb+1.33- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Mn2+ atoms. In the eighth Sb+1.33- site, Sb+1.33- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.33- atoms. There are one shorter (3.00 Å) and one longer (3.06 Å) Sb–Sb bond lengths. In the ninth Sb+1.33- site, Sb+1.33- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the tenth Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Sb+1.33- atoms.
DOI: 10.17188/1689754
title: Materials Data on BaGe5 by Materials Project

description: BaGe5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to fifteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.41–3.77 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.65–2.70 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Ba and six Ge atoms. There are one shorter (2.62 Å) and two longer (2.91 Å) Ge–Ge bond lengths.
DOI: 10.17188/1689755
title: Materials Data on VF4 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: 10.17188/1689756
title: Materials Data on BaMn2O5 by Materials Project

description: BaMn2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mn–O bond distances ranging from 1.92–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1689757
title: Materials Data on LaAgSn by Materials Project

description: LaAgSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are a spread of La–Ag bond distances ranging from 3.37–3.47 Å. There are a spread of La–Sn bond distances ranging from 3.35–3.76 Å. Ag is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ag atoms. All Ag–Ag bond lengths are 2.83 Å. Sn is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Sn atoms. There are two shorter (2.89 Å) and one longer (2.93 Å) Sn–Sn bond lengths.
DOI: 10.17188/1689758
title: Materials Data on LiCrPO4 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: 10.17188/1689759
title: Materials Data on Ge3Os by Materials Project

description: OsGe3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Os sites. In the first Os site, Os is bonded in a distorted body-centered cubic geometry to fourteen Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.77–3.21 Å. In the second Os site, Os is bonded in a distorted body-centered cubic geometry to fourteen Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.77–3.21 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Os and four Ge atoms. All Ge–Ge bond lengths are 2.77 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Os and eight equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Os and eight equivalent Ge atoms.
DOI: 10.17188/1689760
title: Materials Data on CeHoIn2 by Materials Project

description: HoCeIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ho–In bond lengths are 3.29 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ce–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Ce atoms.
DOI: 10.17188/1689761
title: Materials Data on VIr by Materials Project

description: IrV is beta-prime cadmium gold-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.62 Å. There are a spread of V–Ir bond distances ranging from 2.62–2.73 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.57–2.66 Å. In the third V site, V is bonded to four V and eight Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. There are a spread of V–V bond distances ranging from 2.55–2.77 Å. There are a spread of V–Ir bond distances ranging from 2.69–2.79 Å. In the fourth V site, V is bonded in a 12-coordinate geometry to two equivalent V and eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.61–2.74 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the third Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms.
DOI: 10.17188/1689763
title: Materials Data on Yb5(ReO6)2 by Materials Project

description: Yb5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.54 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.54 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with four equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.32 Å) and two longer (2.35 Å) Yb–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent YbO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Re–O bond distances ranging from 1.84–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded to two Yb3+ and two equivalent Re+4.50+ atoms to form distorted OYb2Re2 tetrahedra that share corners with six equivalent OYb4 tetrahedra and an edgeedge with one OYb2Re2 tetrahedra. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with seven OYb2Re2 tetrahedra and edges with three equivalent OYb4 tetrahedra.
DOI: 10.17188/1689764
title: Materials Data on AlWC by Materials Project

description: WAlC crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. W is bonded in a distorted rectangular see-saw-like geometry to two equivalent Al and two equivalent C atoms. Both W–Al bond lengths are 2.83 Å. Both W–C bond lengths are 2.07 Å. Al is bonded in a 4-coordinate geometry to two equivalent W and four equivalent C atoms. All Al–C bond lengths are 2.20 Å. C is bonded to two equivalent W and four equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CAl4W2 pentagonal pyramids.
DOI: 10.17188/1689765
title: Materials Data on LaV3TeO15 by Materials Project

description: LaV3TeO15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.52 Å. There are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.93–1.95 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one V atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one V atom. In the seventh O site, O is bonded in a single-bond geometry to one La atom. In the eighth O site, O is bonded in a single-bond geometry to one La atom. In the ninth O site, O is bonded in a single-bond geometry to one La atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one V and one Te atom.
DOI: 10.17188/1689767
title: Materials Data on LaHfF7 by Materials Project

description: LaHfF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.31–2.52 Å. Hf4+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.01 Å) and two longer (2.02 Å) Hf–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Hf4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Hf4+ atom.