cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191343
title: Materials Data on MgAg(PO3)3 by Materials Project

description: MgAg(PO3)3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.83 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom.
DOI: 10.17188/1191347
title: Materials Data on Sn2Pd by Materials Project

description: PdSn2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Pd is bonded in a 8-coordinate geometry to one Pd and eight Sn atoms. The Pd–Pd bond length is 2.90 Å. There are a spread of Pd–Sn bond distances ranging from 2.85–2.88 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to four equivalent Pd and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded to four equivalent Pd atoms to form a mixture of distorted edge and corner-sharing SnPd4 tetrahedra.
DOI: 10.17188/1191348
title: Materials Data on CaTaAlO5 by Materials Project

description: CaAlTaO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ta5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom.
DOI: 10.17188/1191349
title: Materials Data on Sr3AlO4F by Materials Project

description: Sr3AlO4F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.47 Å) and four longer (2.71 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.54 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.87 Å. Both Sr–F bond lengths are 2.82 Å. Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. F1- is bonded to six Sr2+ atoms to form corner-sharing FSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.
DOI: 10.17188/1191350
title: Materials Data on BaZn2(AsO4)2 by Materials Project

description: BaZn2(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share corners with five ZnO4 tetrahedra, corners with five AsO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.75–2.90 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent BaO7 hexagonal pyramids and corners with four AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO7 hexagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BaO7 hexagonal pyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent BaO7 hexagonal pyramids and corners with four ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one As5+ atom.
DOI: 10.17188/1191351
title: Materials Data on SrZn2(AsO4)2 by Materials Project

description: SrZn2(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with five ZnO4 tetrahedra, corners with five AsO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.58–2.79 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent SrO7 hexagonal pyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one SrO7 hexagonal pyramid. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SrO7 hexagonal pyramids and corners with four ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zn2+, and one As5+ atom.
DOI: 10.17188/1191352
title: Materials Data on Nd2CuO4 by Materials Project

description: Nd2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.72 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.93 Å) and two longer (2.43 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ONd4Cu square pyramids.
DOI: 10.17188/1191353
title: Materials Data on Sr2CeO4 by Materials Project

description: Sr2CeO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.09 Å. Ce4+ is bonded to six O2- atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.21 Å) and four longer (2.33 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OSr4Ce trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ce4+ atoms.
DOI: 10.17188/1191354
title: Materials Data on Zr2Cr30P19 by Materials Project

description: Zr2Cr30P19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to six equivalent Cr and six equivalent P atoms. All Zr–Cr bond lengths are 2.96 Å. All Zr–P bond lengths are 2.75 Å. In the second Zr site, Zr is bonded to six equivalent Cr and six equivalent P atoms to form distorted ZrCr6P6 cuboctahedra that share edges with six equivalent CrZr2P4 tetrahedra and faces with two equivalent ZrCr6P6 cuboctahedra. All Zr–Cr bond lengths are 2.96 Å. All Zr–P bond lengths are 2.76 Å. There are ten inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Zr and four P atoms to form a mixture of distorted face, edge, and corner-sharing CrZr2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.28–2.36 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.47 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.46 Å. In the fourth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.27–2.39 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.44–2.53 Å. In the sixth Cr site, Cr is bonded to two equivalent Zr and four P atoms to form distorted CrZr2P4 tetrahedra that share corners with four equivalent CrZr2P4 tetrahedra, edges with two equivalent ZrCr6P6 cuboctahedra, edges with two equivalent CrZr2P4 tetrahedra, and faces with two equivalent CrZr2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.27–2.36 Å. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.47 Å. In the eighth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.48 Å. In the ninth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are two shorter (2.30 Å) and three longer (2.35 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.51 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to two equivalent Zr and six Cr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent Zr and six Cr atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.
DOI: 10.17188/1191355
title: Materials Data on Sr2CuSi2O7 by Materials Project

description: Sr2CuSi2O7 crystallizes in the tetragonal P-42_1m 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 2.58–2.88 Å. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Cu–O bond lengths are 1.95 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CuO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1191356
title: Materials Data on CaC2 by Materials Project

description: CaC2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent C1- atoms to form distorted edge-sharing CaC8 hexagonal bipyramids. There are a spread of Ca–C bond distances ranging from 2.57–2.83 Å. C1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1191357
title: Materials Data on TaAgP4O13 by Materials Project

description: TaAgP4O13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.01 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.78 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.
DOI: 10.17188/1191358
title: Materials Data on Ba3Y4O9 by Materials Project

description: Ba3Y4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.81 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.81 Å) Ba–O bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.44 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.32 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.46 Å) Y–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Y3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Y3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OBa3Y2 square pyramids.
DOI: 10.17188/1191359
title: Materials Data on Ba3(LiAs)4 by Materials Project

description: Ba3(LiAs)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra, corners with ten equivalent LiAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.82 Å) and one longer (2.97 Å) Li–As bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As+2.50- atoms. There are four shorter (3.40 Å) and two longer (3.42 Å) Ba–As bond lengths. In the second Ba2+ site, Ba2+ is bonded to six As+2.50- atoms to form BaAs6 octahedra that share corners with four equivalent LiAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, and edges with eight equivalent LiAs4 tetrahedra. There are four shorter (3.35 Å) and two longer (3.37 Å) Ba–As bond lengths. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 9-coordinate geometry to two equivalent Li1+, six Ba2+, and one As+2.50- atom. The As–As bond length is 2.52 Å. In the second As+2.50- site, As+2.50- is bonded in a 6-coordinate geometry to six equivalent Li1+ and three Ba2+ atoms.