cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193928
title: Materials Data on LiMnVO4 by Materials Project

description: LiMnVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are two shorter (1.98 Å) and two longer (2.13 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.72 Å) and two longer (1.78 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are two shorter (2.16 Å) and four longer (2.23 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one V5+, and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2V tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn2+ atom.
DOI: 10.17188/1193929
title: Materials Data on Ca2MnWO6 by Materials Project

description: Ca2MnWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. All W–O bond lengths are 1.96 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 2.18–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Mn2+ atom to form distorted corner-sharing OCa2MnW tetrahedra.
DOI: 10.17188/1193930
title: Materials Data on FePO4 by Materials Project

description: FePO4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1193931
title: Materials Data on CeSn3 by Materials Project

description: CeSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Sn atoms to form a mixture of face and corner-sharing CeSn12 cuboctahedra. All Ce–Sn bond lengths are 3.34 Å. Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms.
DOI: 10.17188/1193932
title: Materials Data on BaCrP2O7 by Materials Project

description: BaCrP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. Cr2+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one CrO5 square pyramid. There are a spread of Cr–O bond distances ranging from 2.07–2.47 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 CrO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Cr2+, and one P5+ atom.
DOI: 10.17188/1193933
title: Materials Data on NaV2O5 by Materials Project

description: NaV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.72 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent V+4.50+ atoms.
DOI: 10.17188/1193934
title: Materials Data on FeSO4 by Materials Project

description: FeSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.24 Å) Fe–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom.
DOI: 10.17188/1193935
title: Materials Data on CoTeO3 by Materials Project

description: CoTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Co–O bond distances ranging from 2.10–2.30 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one Te4+ atom.
DOI: 10.17188/1193936
title: Materials Data on Ca2NiWO6 by Materials Project

description: Ca2NiWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Ni–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 Ca2+, one W6+, and one Ni2+ atom to form distorted corner-sharing OCa2NiW tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Ni2+ atom.
DOI: 10.17188/1193937
title: Materials Data on CaFeO3 by Materials Project

description: CaFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is two shorter (1.95 Å) and four longer (1.96 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Fe atoms.
DOI: 10.17188/1193938
title: Materials Data on Sr2CaMoO6 by Materials Project

description: Sr2CaMoO6 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 2.51–2.95 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are four shorter (2.32 Å) and two longer (2.34 Å) Ca–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Mo6+ atom to form distorted corner-sharing OSr2CaMo tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Mo6+ atom.
DOI: 10.17188/1193939
title: Materials Data on Li4MoO5 by Materials Project

description: Li4MoO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and three O2- atoms. The Li–Li bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.89–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent Li1+ and four O2- atoms. Both Li–Li bond lengths are 2.40 Å. There are two shorter (2.20 Å) and two longer (2.52 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Li1+, two equivalent Mo6+, and eight O2- atoms. Both Li–Li bond lengths are 2.38 Å. Both Li–Mo bond lengths are 2.34 Å. There are a spread of Li–O bond distances ranging from 2.14–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to three Li1+, one Mo6+, and eight O2- atoms. The Li–Li bond length is 2.35 Å. The Li–Mo bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 2.06–2.77 Å. Mo6+ is bonded in a 1-coordinate geometry to two Li1+ and three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Li1+ and one Mo6+ atom.
DOI: 10.17188/1193940
title: Materials Data on BaNd2CoO5 by Materials Project

description: Nd2BaCoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. All Ba–O bond lengths are 3.01 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.31 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co2+ atoms.
DOI: 10.17188/1193941
title: Materials Data on Sr2NiOsO6 by Materials Project

description: Sr2OsNiO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent OsO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. Os6+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There is four shorter (1.94 Å) and two longer (1.95 Å) Os–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (2.07 Å) and two longer (2.09 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Os6+, and one Ni2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Os6+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OSr4NiOs octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1193942
title: Materials Data on ZnAg by Materials Project

description: AgZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ag–Zn bond lengths are 2.76 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1193943
title: Materials Data on MgCrO4 by Materials Project

description: MgCrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are two shorter (2.09 Å) and four longer (2.14 Å) Mg–O bond lengths. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.63 Å) and two longer (1.70 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cr6+ atom.
DOI: 10.17188/1193944
title: Materials Data on TbVO4 by Materials Project

description: TbVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.46 Å) Tb–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one V5+ atom.
DOI: 10.17188/1193945
title: Materials Data on BaSr2Mn2(Si2O7)2 by Materials Project

description: BaSr2Mn2(Si2O7)2 is Esseneite-derived structured and crystallizes in the monoclinic C2 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 2.70–3.05 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.79 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.18 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, one Mn3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mn3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Si4+ atoms.
DOI: 10.17188/1193946
title: Materials Data on Rb2LiVO4 by Materials Project

description: Rb2LiVO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.35 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one V5+ atom.
DOI: 10.17188/1193947
title: Materials Data on Ca3Mn2O7 by Materials Project

description: Ca3Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.69 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.90 Å) and one longer (1.94 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Mn4+ atom to form a mixture of distorted corner and edge-sharing OCa5Mn octahedra. The corner-sharing octahedral tilt angles are 12°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1193949
title: Materials Data on NdCrO4 by Materials Project

description: NdCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.52 Å) Nd–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Cr5+ atom.