cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686059
title: Materials Data on K3V5Te4(HO3)8 by Materials Project

description: K3V5Te4(HO3)8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.28 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.33 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one VO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.26 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.68 Å) and two longer (1.84 Å) V–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Te3+ sites. In the first Te3+ site, Te3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.93 Å) Te–O bond length. In the second Te3+ site, Te3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (1.94 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, two equivalent V5+, and one Te3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V5+ and one Te3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one V5+, and one Te3+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Te3+ atom.
DOI: 10.17188/1686369
title: Materials Data on SbH2SO3F7 by Materials Project

description: SbH2SO3F7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SbH2SO3F7 ribbons oriented in the (2, 0, 1) direction. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.05 Å. The H–F bond length is 1.43 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.46 Å. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.41–1.51 Å. The S–F bond length is 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Sb5+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Sb5+ and one H1+ atom.
DOI: 10.17188/1686370
title: Materials Data on Pr(BIr)2 by Materials Project

description: Pr(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.09 Å) and four longer (3.32 Å) Pr–Ir bond lengths. There are two shorter (3.05 Å) and four longer (3.16 Å) Pr–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Pr and four equivalent Ir atoms.
DOI: 10.17188/1686371
title: Materials Data on Zr2V3Fe by Materials Project

description: Zr2V3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent V, and three equivalent Fe atoms. There are one shorter (3.07 Å) and three longer (3.18 Å) Zr–Zr bond lengths. There are three shorter (2.94 Å) and six longer (3.03 Å) Zr–V bond lengths. All Zr–Fe bond lengths are 3.06 Å. V is bonded to six equivalent Zr, four equivalent V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen equivalent VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V4Fe2 cuboctahedra, faces with six equivalent FeZr6V6 cuboctahedra, and faces with twelve equivalent VZr6V4Fe2 cuboctahedra. All V–V bond lengths are 2.61 Å. Both V–Fe bond lengths are 2.53 Å. Fe is bonded to six equivalent Zr and six equivalent V atoms to form FeZr6V6 cuboctahedra that share corners with six equivalent FeZr6V6 cuboctahedra, corners with twelve equivalent VZr6V4Fe2 cuboctahedra, edges with six equivalent FeZr6V6 cuboctahedra, and faces with eighteen equivalent VZr6V4Fe2 cuboctahedra.
DOI: 10.17188/1686372
title: Materials Data on Li4Ti3Mn4(FeO9)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686373
title: Materials Data on Mg5Ti by Materials Project

description: Mg5Ti crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with six equivalent TiMg10Ti2 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. Both Mg–Ti bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg10Ti2 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with five equivalent TiMg10Ti2 cuboctahedra, and faces with fifteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.13 Å. There are two shorter (3.12 Å) and one longer (3.15 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. Both Mg–Ti bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Ti atom to form distorted MgMg11Ti cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg10Ti2 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Ti bond length is 3.07 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg10Ti2 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. Both Mg–Ti bond lengths are 3.11 Å. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg10Ti2 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. Both Ti–Ti bond lengths are 3.10 Å.
DOI: 10.17188/1686374
title: Materials Data on Eu4Sb2O by Materials Project

description: Eu4Sb2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Eu–Sb bond lengths are 3.36 Å. Both Eu–O bond lengths are 2.43 Å. In the second Eu2+ site, Eu2+ is bonded to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing EuSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are one shorter (3.28 Å) and four longer (3.48 Å) Eu–Sb bond lengths. The Eu–O bond length is 2.84 Å. Sb3- is bonded in a 9-coordinate geometry to nine Eu2+ atoms. O2- is bonded to six Eu2+ atoms to form corner-sharing OEu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1686375
title: Materials Data on Ba2In3Au by Materials Project

description: Ba2AuIn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine In atoms. There are two shorter (3.54 Å) and one longer (3.57 Å) Ba–Au bond lengths. There are a spread of Ba–In bond distances ranging from 3.58–3.90 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine In atoms. There are two shorter (3.77 Å) and one longer (3.86 Å) Ba–Au bond lengths. There are a spread of Ba–In bond distances ranging from 3.47–3.83 Å. Au is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are a spread of Au–In bond distances ranging from 2.94–3.21 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to six Ba, one Au, and three In atoms. There are two shorter (3.03 Å) and one longer (3.14 Å) In–In bond lengths. In the second In site, In is bonded in a distorted bent 120 degrees geometry to six Ba, two equivalent Au, and two In atoms. The In–In bond length is 3.16 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ba, one Au, and three In atoms.
DOI: 10.17188/1686376
title: Materials Data on RbCuAg2(CN)4 by Materials Project

description: RbAg2Cu(CN)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.24–3.34 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.07 Å. Cu1+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–N bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two equivalent Rb1+, one Cu1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Cu1+, and one C2+ atom.
DOI: 10.17188/1686377
title: Materials Data on CaLaVCrO6 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: 10.17188/1686378
title: Materials Data on PdAu3 by Materials Project

description: PdAu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Au atoms to form PdAu12 cuboctahedra that share corners with six equivalent PdAu12 cuboctahedra, corners with twelve equivalent AuPd4Au8 cuboctahedra, edges with eighteen equivalent AuPd4Au8 cuboctahedra, faces with eight equivalent PdAu12 cuboctahedra, and faces with twelve equivalent AuPd4Au8 cuboctahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Pd–Au bond lengths. Au is bonded to four equivalent Pd and eight equivalent Au atoms to form distorted AuPd4Au8 cuboctahedra that share corners with four equivalent PdAu12 cuboctahedra, corners with fourteen equivalent AuPd4Au8 cuboctahedra, edges with six equivalent PdAu12 cuboctahedra, edges with twelve equivalent AuPd4Au8 cuboctahedra, faces with four equivalent PdAu12 cuboctahedra, and faces with sixteen equivalent AuPd4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.87–2.94 Å.
DOI: 10.17188/1686379
title: Materials Data on Sc(NF2)3 by Materials Project

description: (ScNF5)2(N2)2F2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one hydrofluoric acid molecule, and one ScNF5 cluster. In the ScNF5 cluster, Sc3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Sc–F bond distances ranging from 1.15–2.64 Å. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.37 Å) and one longer (1.56 Å) N–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Sc3+ and one F1- atom. The F–F bond length is 1.75 Å. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one N1+ and one F1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom.
DOI: 10.17188/1686380
title: Materials Data on DyBi2C by Materials Project

description: DyCBi2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Dy is bonded in a 2-coordinate geometry to two equivalent C and six Bi atoms. Both Dy–C bond lengths are 2.82 Å. There are two shorter (3.08 Å) and four longer (3.50 Å) Dy–Bi bond lengths. C is bonded in a 6-coordinate geometry to two equivalent Dy and four equivalent Bi atoms. There are two shorter (2.47 Å) and two longer (2.84 Å) C–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four equivalent Dy and two equivalent Bi atoms. Both Bi–Bi bond lengths are 2.83 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Dy and four equivalent C atoms.
DOI: 10.17188/1686381
title: Materials Data on Er2CrGe4 by Materials Project

description: Er2CrGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to one Cr and ten Ge atoms. The Er–Cr bond length is 2.97 Å. There are a spread of Er–Ge bond distances ranging from 3.08–3.16 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.14–3.28 Å. Cr is bonded in a 5-coordinate geometry to one Er and five Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.25–2.37 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Er, one Cr, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Er and two equivalent Cr atoms. In the fourth Ge site, Ge is bonded in a distorted bent 150 degrees geometry to four Er and two equivalent Cr atoms.
DOI: 10.17188/1686382
title: Materials Data on KTb(MoO4)2 by Materials Project

description: KTb(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.39 Å. Tb3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.71 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tb3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tb3+, and one Mo6+ atom.
DOI: 10.17188/1686383
title: Materials Data on Li2V(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686385
title: Materials Data on K2NaSbCl6 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: 10.17188/1686386
title: Materials Data on NaCu3O4 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: 10.17188/1686387
title: Materials Data on Ba3FeO5 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: 10.17188/1686388
title: Materials Data on CaAsO5 by Materials Project

description: CaAsO5 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaAsO5 sheets oriented in the (0, 0, 1) direction. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent AsO4 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the second O site, O is bonded to three equivalent Ca and one As atom to form a mixture of distorted edge and corner-sharing OCa3As tetrahedra. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one As atom.
DOI: 10.17188/1686389
title: Materials Data on Ta2AlC by Materials Project

description: Ta2AlC crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to one Al and three equivalent C atoms. The Ta–Al bond length is 2.69 Å. All Ta–C bond lengths are 2.18 Å. Al is bonded in a linear geometry to two equivalent Ta atoms. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.
DOI: 10.17188/1686390
title: Materials Data on CrFeAs4 by Materials Project

description: CrFeAs4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr3+ is bonded to six As+1.50- atoms to form CrAs6 octahedra that share corners with eight equivalent FeAs6 octahedra and edges with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are four shorter (2.49 Å) and two longer (2.50 Å) Cr–As bond lengths. Fe3+ is bonded to six As+1.50- atoms to form FeAs6 octahedra that share corners with eight equivalent CrAs6 octahedra and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.38 Å) and four longer (2.39 Å) Fe–As bond lengths. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a 4-coordinate geometry to one Cr3+ and two equivalent Fe3+ atoms. In the second As+1.50- site, As+1.50- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and one Fe3+ atom.