cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700114
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.17 Å. In the second Mg2+ site, Mg2+ is bonded to four Si4- atoms to form MgSi4 tetrahedra that share corners with two equivalent MgSi4 tetrahedra, corners with four equivalent MgSi5 trigonal bipyramids, an edgeedge with one MgSi4 tetrahedra, and edges with three equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.63–2.77 Å. In the third Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted MgSi5 trigonal bipyramids that share corners with four equivalent MgSi4 tetrahedra, edges with three equivalent MgSi4 tetrahedra, and edges with four equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.86–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. There are two shorter (2.71 Å) and two longer (2.74 Å) Mg–Si bond lengths. In the fifth Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four Si4- atoms. There are two shorter (2.58 Å) and two longer (2.87 Å) Mg–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms.
DOI: 10.17188/1700115
title: Materials Data on TaRu3 by Materials Project

description: TaRu3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to six equivalent Ta and six equivalent Ru atoms to form distorted TaTa6Ru6 cuboctahedra that share corners with six equivalent TaTa6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent TaTa6Ru6 cuboctahedra, edges with twelve equivalent RuTa3Ru9 cuboctahedra, faces with six equivalent TaTa6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ta–Ta bond lengths are 2.78 Å. All Ta–Ru bond lengths are 2.88 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent TaTa6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent TaTa6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent Ta and nine Ru atoms to form distorted RuTa3Ru9 cuboctahedra that share corners with eighteen equivalent RuTa3Ru9 cuboctahedra, edges with six equivalent TaTa6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent TaTa6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å.
DOI: 10.17188/1700116
title: Materials Data on GeSb3 by Materials Project

description: GeSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ge3+ is bonded to twelve equivalent Sb1- atoms to form distorted GeSb12 cuboctahedra that share corners with six equivalent GeSb12 cuboctahedra, corners with twelve equivalent SbGe4Sb8 cuboctahedra, edges with eighteen equivalent SbGe4Sb8 cuboctahedra, faces with eight equivalent GeSb12 cuboctahedra, and faces with twelve equivalent SbGe4Sb8 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.35 Å) Ge–Sb bond lengths. Sb1- is bonded to four equivalent Ge3+ and eight equivalent Sb1- atoms to form distorted SbGe4Sb8 cuboctahedra that share corners with four equivalent GeSb12 cuboctahedra, corners with fourteen equivalent SbGe4Sb8 cuboctahedra, edges with six equivalent GeSb12 cuboctahedra, edges with twelve equivalent SbGe4Sb8 cuboctahedra, faces with four equivalent GeSb12 cuboctahedra, and faces with sixteen equivalent SbGe4Sb8 cuboctahedra. There are a spread of Sb–Sb bond distances ranging from 3.20–3.50 Å.
DOI: 10.17188/1700117
title: Materials Data on Sr(NCl2)2 by Materials Project

description: SrCl4N2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four ammonia molecules and one SrCl4 framework. In the SrCl4 framework, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Sr–Cl bond lengths are 2.98 Å. Cl1- is bonded in a linear geometry to two equivalent Sr2+ atoms.
DOI: 10.17188/1700118
title: Materials Data on V3H5O8 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: 10.17188/1700119
title: Materials Data on Th2(CoP)3 by Materials Project

description: Th2(CoP)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Th2(CoP)3 ribbon oriented in the (0, 0, 1) direction. Th is bonded in a linear geometry to one Co and one P atom. The Th–Co bond length is 2.07 Å. The Th–P bond length is 2.56 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a linear geometry to one Th and one P atom. The Co–P bond length is 2.13 Å. In the second Co site, Co is bonded in a linear geometry to two equivalent P atoms. Both Co–P bond lengths are 2.16 Å. There are two inequivalent P sites. In the first P site, P is bonded in a linear geometry to one Th and one Co atom. In the second P site, P is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1700120
title: Materials Data on Cu8O7 by Materials Project

description: Cu8O7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and edges with twelve equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.10 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with nine equivalent CuO5 square pyramids, edges with four equivalent CuO6 octahedra, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.10 Å) and one longer (2.16 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six equivalent Cu+1.75+ atoms to form edge-sharing OCu6 octahedra.
DOI: 10.17188/1700121
title: Materials Data on In2Te3 by Materials Project

description: In2Te3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.94 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are three shorter (2.90 Å) and one longer (3.40 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent In3+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.11 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent In3+ and one Te2- atom. In the third Te2- site, Te2- is bonded in a T-shaped geometry to three In3+ atoms.
DOI: 10.17188/1700122
title: Materials Data on Na2InBi by Materials Project

description: Na2InBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2InBi ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to one In and one Bi atom. The Na–In bond length is 3.23 Å. The Na–Bi bond length is 3.18 Å. In is bonded in a linear geometry to two equivalent Na atoms. Bi is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1700123
title: Materials Data on YbCu4Ni by Materials Project

description: YbNiCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Ni and twelve equivalent Cu atoms. All Yb–Ni bond lengths are 2.99 Å. All Yb–Cu bond lengths are 2.86 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Cu atoms. All Ni–Cu bond lengths are 2.86 Å. Cu is bonded to three equivalent Yb, three equivalent Ni, and six equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuYb3Cu6Ni3 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.45 Å) Cu–Cu bond lengths.
DOI: 10.17188/1700125
title: Materials Data on SmZr by Materials Project

description: SmZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Zr atoms to form SmSm6Zr6 cuboctahedra that share corners with eighteen equivalent SmSm6Zr6 cuboctahedra, edges with six equivalent SmSm6Zr6 cuboctahedra, edges with twelve equivalent ZrSm6Zr6 cuboctahedra, faces with eight equivalent SmSm6Zr6 cuboctahedra, and faces with twelve equivalent ZrSm6Zr6 cuboctahedra. All Sm–Sm bond lengths are 3.40 Å. All Sm–Zr bond lengths are 3.39 Å. Zr is bonded to six equivalent Sm and six equivalent Zr atoms to form ZrSm6Zr6 cuboctahedra that share corners with eighteen equivalent ZrSm6Zr6 cuboctahedra, edges with six equivalent ZrSm6Zr6 cuboctahedra, edges with twelve equivalent SmSm6Zr6 cuboctahedra, faces with eight equivalent ZrSm6Zr6 cuboctahedra, and faces with twelve equivalent SmSm6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.
DOI: 10.17188/1700126
title: Materials Data on V3Cd5O12 by Materials Project

description: V3Cd5O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.49 Å) and two longer (2.55 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are four shorter (2.35 Å) and two longer (2.42 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.67+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two equivalent Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.67+ and three Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two Cd2+ atoms.
DOI: 10.17188/1700127
title: Materials Data on CaP6(HN3)4 by Materials Project

description: CaP6(N3H)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with twelve equivalent PN4 tetrahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Ca–N bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with three equivalent CaN6 octahedra and corners with four PN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of P–N bond distances ranging from 1.61–1.70 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.67 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent P5+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1700128
title: Materials Data on BaUTe6 by Materials Project

description: BaUTe6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Te1- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–4.24 Å. U4+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.14–3.20 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent U4+, and one Te1- atom. The Te–Te bond length is 2.88 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U4+, and one Te1- atom. In the third Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one U4+ atom. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent U4+, and one Te1- atom. The Te–Te bond length is 3.16 Å. In the fifth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent U4+, and one Te1- atom. The Te–Te bond length is 2.92 Å. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U4+, and two Te1- atoms.
DOI: 10.17188/1700129
title: Materials Data on KCrO2 by Materials Project

description: KCrO2 crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one KCrO2 ribbon oriented in the (0, 0, 1) direction. K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.44 Å. Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.72 Å. O2- is bonded in a linear geometry to one K1+ and one Cr3+ atom.
DOI: 10.17188/1700130
title: Materials Data on Te2MoW3(SeS2)2 by Materials Project

description: WTe2WSe2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.
DOI: 10.17188/1700131
title: Materials Data on BaRe3S4O7 by Materials Project

description: BaRe3S4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.12 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are one shorter (2.38 Å) and three longer (2.39 Å) Re–S bond lengths. The Re–O bond length is 1.75 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.38 Å) and two longer (2.39 Å) Re–S bond lengths. The Re–O bond length is 1.74 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.40 Å. The Re–O bond length is 1.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Re+6.67+ and one O2- atom. The S–O bond length is 3.07 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The S–O bond length is 3.21 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+6.67+ and two O2- atoms. There are one shorter (3.11 Å) and one longer (3.48 Å) S–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re+6.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Re+6.67+, and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.37 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one S2-, and one O2- atom. The O–O bond length is 1.34 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. The O–O bond length is 1.37 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one S2-, and one O2- atom.
DOI: 10.17188/1700133
title: Materials Data on BaWO4 by Materials Project

description: BaWO4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.79 Å) and six longer (2.80 Å) Ba–O bond lengths. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one W6+ atom.
DOI: 10.17188/1700134
title: Materials Data on MgScIn2 by Materials Project

description: MgScIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgScIn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent In atoms. Both Mg–In bond lengths are 2.87 Å. Sc is bonded in a linear geometry to two equivalent In atoms. Both Sc–In bond lengths are 2.89 Å. In is bonded in a linear geometry to one Mg and one Sc atom.
DOI: 10.17188/1700135
title: Materials Data on Ge by Materials Project

description: Ge crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.81 Å. In the second Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.48 Å. In the third Ge site, Ge is bonded in a distorted see-saw-like geometry to four Ge atoms. There are two shorter (2.50 Å) and one longer (2.60 Å) Ge–Ge bond lengths.
DOI: 10.17188/1700137
title: Materials Data on Na3ScCl6 by Materials Project

description: Na3ScCl6 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 in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.45 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Na–Cl bond distances ranging from 2.76–2.85 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are two shorter (2.50 Å) and four longer (2.52 Å) Sc–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Sc3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Sc trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Na1+ and one Sc3+ atom.