cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695295
title: Materials Data on NdIO by Materials Project

description: NdOI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NdOI sheets oriented in the (0, 0, 1) direction. Nd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are one shorter (2.38 Å) and three longer (2.43 Å) Nd–O bond lengths. All Nd–I bond lengths are 3.25 Å. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.
DOI: 10.17188/1695296
title: Materials Data on Mo(NO2)2 by Materials Project

description: MoO4N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoO4N2 clusters. Mo6+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.11 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.31 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom.
DOI: 10.17188/1695297
title: Materials Data on K2CuNi2(SO)2 by Materials Project

description: K2Ni2Cu(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All K–S bond lengths are 3.39 Å. All K–O bond lengths are 2.71 Å. Ni2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NiS4 tetrahedra. All Ni–S bond lengths are 2.38 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. S2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Ni2+ atoms. O2- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1695298
title: Materials Data on Pm2GaAg by Materials Project

description: Pm2AgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ga atoms. All Pm–Ag bond lengths are 3.22 Å. All Pm–Ga bond lengths are 3.22 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1695299
title: Materials Data on Mn(SO4)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: 10.17188/1695300
title: Materials Data on Zn2CuRh by Materials Project

description: RhCuZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RhCuZn2 ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to two equivalent Zn atoms. Both Rh–Zn bond lengths are 2.41 Å. Cu is bonded in a linear geometry to two equivalent Zn atoms. Both Cu–Zn bond lengths are 2.35 Å. Zn is bonded in a linear geometry to one Rh and one Cu atom.
DOI: 10.17188/1695301
title: Materials Data on VCrO3 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: 10.17188/1695302
title: Materials Data on V3O8 by Materials Project

description: V3O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two V3O8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.41 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent V atoms. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the eighth O site, O is bonded in a single-bond geometry to one V atom.
DOI: 10.17188/1695303
title: Materials Data on CsSi3O7 by Materials Project

description: CsSi3O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.24 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1695304
title: Materials Data on Cs2ZrAl2(MoO4)6 by Materials Project

description: Cs2ZrAl2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.71 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Zr–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MoO4 tetrahedra. There is four shorter (1.91 Å) and two longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Al3+ atom.
DOI: 10.17188/1695305
title: Materials Data on ZnH16C4S4(N5O3)2 by Materials Project

description: ZnC4H12S4(N5O3)2(H2)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four ZnC4H12S4(N5O3)2 clusters. In each ZnC4H12S4(N5O3)2 cluster, Zn2+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are two shorter (2.32 Å) and two longer (2.38 Å) Zn–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+1.40- and one S2- atom. The C–N bond length is 1.28 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the fifth N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+1.40- and one O2- atom. The H–O bond length is 1.69 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N+1.40- atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N+1.40- and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.40- atom.
DOI: 10.17188/1695306
title: Materials Data on Hf2As by Materials Project

description: Hf2As crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.73 Å) and two longer (2.82 Å) Hf–As bond lengths. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.72–3.09 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are two shorter (2.73 Å) and one longer (2.80 Å) Hf–As bond lengths. In the fourth Hf site, Hf is bonded in a distorted T-shaped geometry to three As atoms. There are one shorter (2.78 Å) and two longer (2.88 Å) Hf–As bond lengths. In the fifth Hf site, Hf is bonded to five As atoms to form distorted edge-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.70–2.75 Å. In the sixth Hf site, Hf is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.69–3.04 Å. There are three inequivalent As sites. In the first As site, As is bonded to seven Hf atoms to form distorted edge-sharing AsHf7 pentagonal bipyramids. In the second As site, As is bonded in a 8-coordinate geometry to eight Hf atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1695307
title: Materials Data on SrI2O by Materials Project

description: SrOI2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.47–3.77 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.78 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.82 Å. In the fourth Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent O and four I atoms. Both Sr–O bond lengths are 2.42 Å. There are a spread of Sr–I bond distances ranging from 3.46–3.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one I atom. The O–I bond length is 2.01 Å. There are eight inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.33 Å. In the second I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.34 Å. In the third I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.34 Å. In the fourth I site, I is bonded in a 5-coordinate geometry to four Sr and one I atom. The I–I bond length is 3.34 Å. In the fifth I site, I is bonded in a distorted single-bond geometry to one O and one I atom. In the sixth I site, I is bonded in a distorted single-bond geometry to one O and one I atom. In the seventh I site, I is bonded in a distorted single-bond geometry to one O and one I atom. In the eighth I site, I is bonded in a distorted single-bond geometry to one O and one I atom.
DOI: 10.17188/1695308
title: Materials Data on LiFe23O32 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: 10.17188/1695309
title: Materials Data on KRb2InF6 by Materials Project

description: Rb2KInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent InF6 octahedra. All Rb–F bond lengths are 3.29 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.54 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one In3+ atom.
DOI: 10.17188/1695310
title: Materials Data on BC3 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: 10.17188/1695311
title: Materials Data on Na4CaSi6(HO8)2 by Materials Project

description: Na4CaSi6(HO8)2 is Esseneite-derived structured and crystallizes in the orthorhombic Pbca 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 two equivalent H1+ and five O2- atoms. There are one shorter (2.39 Å) and one longer (2.53 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. H1+ is bonded in a 1-coordinate geometry to two equivalent Na1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms.
DOI: 10.17188/1695312
title: Materials Data on UN2O7 by Materials Project

description: UN2O7 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two UN2O7 ribbons oriented in the (2, 0, -1) direction. U6+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.79 Å) and two longer (2.51 Å) U–O bond lengths. N4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both O–O bond lengths are 2.96 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one N4+, and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom.
DOI: 10.17188/1695313
title: Materials Data on Zr2As3Se by Materials Project

description: Zr2As3Se crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 9-coordinate geometry to five As+1.33- and four equivalent Se2- atoms. There are four shorter (2.87 Å) and one longer (2.93 Å) Zr–As bond lengths. All Zr–Se bond lengths are 2.86 Å. In the second Zr3+ site, Zr3+ is bonded in a 9-coordinate geometry to eight As+1.33- and one Se2- atom. There are four shorter (2.86 Å) and four longer (2.89 Å) Zr–As bond lengths. The Zr–Se bond length is 2.91 Å. There are two inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to four Zr3+ and four equivalent As+1.33- atoms. All As–As bond lengths are 2.71 Å. In the second As+1.33- site, As+1.33- is bonded to five Zr3+ atoms to form distorted AsZr5 trigonal bipyramids that share corners with four equivalent AsZr5 trigonal bipyramids, edges with four equivalent AsZr5 trigonal bipyramids, and edges with four equivalent SeZr5 trigonal bipyramids. Se2- is bonded to five Zr3+ atoms to form distorted SeZr5 trigonal bipyramids that share corners with four equivalent SeZr5 trigonal bipyramids, edges with four equivalent AsZr5 trigonal bipyramids, and edges with four equivalent SeZr5 trigonal bipyramids.