cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654106
title: Materials Data on Zr9Mo4O3 by Materials Project

description: Zr9Mo4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent O atoms. Both Zr–Mo bond lengths are 2.95 Å. Both Zr–O bond lengths are 2.25 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four Mo and two equivalent O atoms. There are a spread of Zr–Mo bond distances ranging from 3.06–3.16 Å. Both Zr–O bond lengths are 2.34 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to eight Zr and four Mo atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight MoZr6Mo6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.69 Å) and two longer (2.84 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with eight MoZr6Mo6 cuboctahedra. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with six equivalent OZr6 octahedra, edges with two equivalent MoZr6Mo6 cuboctahedra, and faces with four equivalent MoZr8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–43°.
DOI: 10.17188/1654107
title: Materials Data on Na8Fe5O14 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: 10.17188/1654108
title: Materials Data on Cs2Th(AsO4)2 by Materials Project

description: Cs2Th(AsO4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent O2- atoms to form distorted CsO4 hexagonal bipyramids that share corners with four equivalent ThO8 hexagonal bipyramids, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent CsO4 hexagonal bipyramids. All Cs–O bond lengths are 3.03 Å. Th4+ is bonded to eight O2- atoms to form distorted ThO8 hexagonal bipyramids that share corners with eight equivalent CsO4 hexagonal bipyramids, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent AsO4 tetrahedra. There are four shorter (2.37 Å) and four longer (2.55 Å) Th–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ThO8 hexagonal bipyramids, corners with four equivalent CsO4 hexagonal bipyramids, and an edgeedge with one ThO8 hexagonal bipyramid. All As–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Th4+, and one As5+ atom.
DOI: 10.17188/1654109
title: Materials Data on ReN2 by Materials Project

description: ReN2 is Ilmenite-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Re6+ is bonded to six equivalent N3- atoms to form edge-sharing ReN6 octahedra. There are a spread of Re–N bond distances ranging from 2.10–2.12 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.36 Å.
DOI: 10.17188/1654111
title: Materials Data on Na4Th(MoO4)4 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: 10.17188/1654112
title: Materials Data on Gd2InNi2 by Materials Project

description: Gd2Ni2In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.88 Å) and two longer (3.00 Å) Gd–Ni bond lengths. All Gd–In bond lengths are 3.38 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Gd, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.49 Å. The Ni–In bond length is 2.87 Å. In is bonded in a distorted q6 geometry to eight equivalent Gd and two equivalent Ni atoms.
DOI: 10.17188/1654113
title: Materials Data on Fe5O3F7 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: 10.17188/1654117
title: Materials Data on PuInHg2 by Materials Project

description: PuHg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to eight equivalent Hg and six equivalent In atoms. All Pu–Hg bond lengths are 3.19 Å. All Pu–In bond lengths are 3.69 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent In atoms. All Hg–In bond lengths are 3.19 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Pu and eight equivalent Hg atoms.
DOI: 10.17188/1654118
title: Materials Data on CsRb3 by Materials Project

description: CsRb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. All Cs–Rb bond lengths are 5.01 Å. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Rb atoms. All Rb–Rb bond lengths are 5.01 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1654119
title: Materials Data on Sn3SbF9 by Materials Project

description: Sn3SbF9 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.15 Å) and two longer (2.33 Å) Sn–F bond lengths. In the second Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.51 Å. Sb3- is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.37 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn4+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Sn4+ and one Sb3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sn4+ and one Sb3- atom.
DOI: 10.17188/1654120
title: Materials Data on Na2HgS2O7 by Materials Project

description: Na2HgS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. Hg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.99 Å. There are two inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Hg2+, and one S5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Hg2+, and one S5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hg2+, and one S5+ atom.
DOI: 10.17188/1654121
title: Materials Data on Mg6NbW by Materials Project

description: Mg6NbW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.21 Å. There are one shorter (2.94 Å) and one longer (3.31 Å) Mg–Nb bond lengths. Both Mg–W bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10W2 cuboctahedra, corners with six equivalent MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg10W2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg10W2 cuboctahedra, and faces with six equivalent WMg10Nb2 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.03 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.19 Å. Both Mg–Nb bond lengths are 3.08 Å. There are one shorter (2.96 Å) and one longer (3.29 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.03 Å. Nb is bonded to ten Mg and two equivalent W atoms to form distorted NbMg10W2 cuboctahedra that share corners with four equivalent MgMg10Nb2 cuboctahedra, corners with six equivalent NbMg10W2 cuboctahedra, edges with two equivalent MgMg10Nb2 cuboctahedra, edges with four equivalent WMg10Nb2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg10W2 cuboctahedra, and faces with two equivalent WMg10Nb2 cuboctahedra. Both Nb–W bond lengths are 2.75 Å. W is bonded to ten Mg and two equivalent Nb atoms to form distorted WMg10Nb2 cuboctahedra that share corners with six equivalent WMg10Nb2 cuboctahedra, edges with four equivalent NbMg10W2 cuboctahedra, faces with two equivalent NbMg10W2 cuboctahedra, faces with two equivalent WMg10Nb2 cuboctahedra, and faces with six equivalent MgMg10Nb2 cuboctahedra.
DOI: 10.17188/1654122
title: Materials Data on Ba2B5O11 by Materials Project

description: Ba2B5O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.14 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.24 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ba atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ba and two B atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ba and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms.
DOI: 10.17188/1654124
title: Materials Data on Y4Mg(BiO3)4 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: 10.17188/1654125
title: Materials Data on K2ScInI6 by Materials Project

description: (K)2ScInI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one ScInI6 framework. In the ScInI6 framework, Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent ScI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.31 Å. I1- is bonded in a linear geometry to one Sc3+ and one In1+ atom.
DOI: 10.17188/1654127
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.19 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.11 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.88 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.76 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1654128
title: Materials Data on CrH17N4Cl2O3 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: 10.17188/1654129
title: Materials Data on MgFe2O3 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: 10.17188/1654130
title: Materials Data on MnPO4 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: 10.17188/1654131
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.86 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.95 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.93 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.84 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.59 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.84 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.82 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.55 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and four Si atoms.
DOI: 10.17188/1654132
title: Materials Data on Rb2MnOF5 by Materials Project

description: Rb2MnOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded to two equivalent O and ten F atoms to form distorted RbO2F10 cuboctahedra that share corners with twelve equivalent RbO2F10 cuboctahedra, faces with six equivalent RbO2F10 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are one shorter (3.15 Å) and one longer (3.22 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.99–3.31 Å. Mn is bonded to six F atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and faces with eight equivalent RbO2F10 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is four shorter (1.87 Å) and two longer (2.07 Å) Mn–F bond length. O is bonded in a rectangular see-saw-like geometry to four equivalent Rb atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Mn atoms. In the second F site, F is bonded in a single-bond geometry to four equivalent Rb and one Mn atom. In the third F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Mn atom.
DOI: 10.17188/1654133
title: Materials Data on PtCl2 by Materials Project

description: PtCl2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four PtCl2 ribbons oriented in the (0, 1, 0) direction. Pt2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Pt–Cl bond lengths are 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Pt2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Pt2+ atoms.
DOI: 10.17188/1654134
title: Materials Data on MgSeO5 by Materials Project

description: MgSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Se atom.
DOI: 10.17188/1654135
title: Materials Data on LiFeP2O7 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: 10.17188/1654136
title: Materials Data on Ba3AlAs3 by Materials Project

description: Ba3AlAs3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.78 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form distorted BaAs6 octahedra that share corners with five equivalent BaAs6 octahedra, corners with four equivalent AlAs4 tetrahedra, edges with eight equivalent BaAs6 octahedra, and a faceface with one AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of Ba–As bond distances ranging from 3.38–3.66 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with eight equivalent BaAs6 octahedra, an edgeedge with one AlAs4 tetrahedra, and faces with two equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. All Al–As bond lengths are 2.54 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Al3+ atom.