cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708702
title: Materials Data on Pr(BO2)5 by Materials Project

description: Pr(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.84 Å. There are five inequivalent B sites. In the first 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 1.46–1.49 Å. In the second 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 1.45–1.50 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 1.44–1.51 Å. In the fourth 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 1.36–1.40 Å. In the fifth 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 1.36–1.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Pr and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Pr and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Pr and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Pr and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms.
DOI: 10.17188/1708703
title: Materials Data on Al4Fe2CuP4(H8O13)2 by Materials Project

description: Fe2CuAl4P4(H5O11)2(H2O)2H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen hydrate molecules, two water molecules, and one Fe2CuAl4P4(H5O11)2 cluster. In the Fe2CuAl4P4(H5O11)2 cluster, Fe+2.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) Fe–O bond length. Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Cu–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.47 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.14–1.99 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.86 Å. There are five inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.16 Å. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.15 Å. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.32 Å. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Al3+, and one H+0.88+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H+0.88+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one H+0.88+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Al3+, and two H+0.88+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1708704
title: Materials Data on Y2RuAu by Materials Project

description: Y2RuAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RuAu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ru and one Au atom. The Y–Ru bond length is 2.36 Å. The Y–Au bond length is 2.93 Å. Ru is bonded in a linear geometry to two equivalent Y atoms. Au is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1708705
title: Materials Data on Yb13Zn58 by Materials Project

description: Yb13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted hexagonal planar geometry to fourteen Zn atoms. There are a spread of Yb–Zn bond distances ranging from 2.87–3.50 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.05–3.36 Å. In the third Yb site, Yb is bonded in a 11-coordinate geometry to thirteen Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.05–3.28 Å. In the fourth Yb site, Yb is bonded in a 6-coordinate geometry to sixteen Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.06–3.20 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.67 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four Yb and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.99 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four Yb and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.78 Å. In the fourth Zn site, Zn is bonded to two equivalent Yb and ten Zn atoms to form face-sharing ZnYb2Zn10 cuboctahedra. There are six shorter (2.68 Å) and two longer (2.73 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a distorted q6 geometry to four Yb and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.73 Å. In the sixth Zn site, Zn is bonded in a 1-coordinate geometry to three Yb and six Zn atoms. There are two shorter (2.62 Å) and two longer (2.87 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 7-coordinate geometry to three Yb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.04 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to four Yb and five Zn atoms. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to three Yb and seven Zn atoms. There are one shorter (2.62 Å) and two longer (2.81 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Yb and six equivalent Zn atoms. In the eleventh Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Zn atoms. In the twelfth Zn site, Zn is bonded to three equivalent Yb and nine Zn atoms to form face-sharing ZnYb3Zn9 cuboctahedra.
DOI: 10.17188/1708706
title: Materials Data on RbEu2Cl5 by Materials Project

description: RbEu2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.21–3.63 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.97–3.13 Å. In the second Eu2+ site, Eu2+ is bonded to seven Cl1- atoms to form distorted edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.87–3.05 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Rb1+ and two equivalent Eu2+ atoms to form distorted ClRb2Eu2 tetrahedra that share corners with four equivalent ClRb2Eu3 square pyramids, corners with six ClRb2Eu2 tetrahedra, corners with two equivalent ClRb2Eu3 trigonal bipyramids, an edgeedge with one ClRb2Eu3 square pyramid, an edgeedge with one ClRb2Eu2 tetrahedra, and edges with two equivalent ClRb2Eu3 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Eu2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Rb1+ and three Eu2+ atoms to form distorted ClRb2Eu3 trigonal bipyramids that share corners with four equivalent ClRb2Eu3 square pyramids, corners with four ClRb2Eu2 tetrahedra, corners with four equivalent ClRb2Eu3 trigonal bipyramids, an edgeedge with one ClRb2Eu3 square pyramid, edges with four ClEu4 tetrahedra, and a faceface with one ClRb2Eu3 square pyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent Rb1+ and three Eu2+ atoms to form distorted ClRb2Eu3 square pyramids that share corners with eight ClRb2Eu2 tetrahedra, corners with four equivalent ClRb2Eu3 trigonal bipyramids, edges with two equivalent ClRb2Eu3 square pyramids, edges with two ClRb2Eu2 tetrahedra, an edgeedge with one ClRb2Eu3 trigonal bipyramid, and a faceface with one ClRb2Eu3 trigonal bipyramid. In the fifth Cl1- site, Cl1- is bonded to four Eu2+ atoms to form distorted ClEu4 tetrahedra that share corners with four equivalent ClRb2Eu3 square pyramids, corners with six ClRb2Eu2 tetrahedra, corners with two equivalent ClRb2Eu3 trigonal bipyramids, an edgeedge with one ClRb2Eu3 square pyramid, an edgeedge with one ClEu4 tetrahedra, and edges with two equivalent ClRb2Eu3 trigonal bipyramids.
DOI: 10.17188/1708707
title: Materials Data on Sc3As by Materials Project

description: Sc3As is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a distorted see-saw-like geometry to four equivalent As atoms. There are two shorter (3.01 Å) and two longer (3.07 Å) Sc–As bond lengths. As is bonded to twelve equivalent Sc atoms to form a mixture of face and corner-sharing AsSc12 cuboctahedra.
DOI: 10.17188/1708708
title: Materials Data on AlCdInS4 by Materials Project

description: CdInAlS4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CdInAlS4 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent CdS6 octahedra. All Cd–S bond lengths are 2.68 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.40 Å) and three longer (2.53 Å) In–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.18 Å) and three longer (2.42 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cd2+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cd2+ and one In3+ atom.
DOI: 10.17188/1708709
title: Materials Data on Zr4MoC5 by Materials Project

description: Zr4MoC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.34 Å) and three longer (2.35 Å) Zr–C bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.35 Å) Zr–C bond lengths. Mo6+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mo–C bond lengths are 2.24 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.50+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent Mo6+ atoms to form a mixture of corner and edge-sharing CZr3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708710
title: Materials Data on Sm11(Fe2C3)6 by Materials Project

description: Sm(Sm5(Fe2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two samarium molecules and one Sm5(Fe2C3)3 framework. In the Sm5(Fe2C3)3 framework, there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight C+3.83- atoms to form distorted SmC8 hexagonal bipyramids that share edges with two equivalent SmC8 hexagonal bipyramids, edges with four equivalent SmC6 pentagonal pyramids, and faces with four equivalent SmC8 hexagonal bipyramids. There are four shorter (2.63 Å) and four longer (2.68 Å) Sm–C bond lengths. In the second Sm3+ site, Sm3+ is bonded to six equivalent C+3.83- atoms to form distorted SmC6 pentagonal pyramids that share corners with six equivalent SmC6 pentagonal pyramids and edges with six equivalent SmC8 hexagonal bipyramids. There are three shorter (2.65 Å) and three longer (2.69 Å) Sm–C bond lengths. Fe3+ is bonded in a trigonal non-coplanar geometry to three C+3.83- atoms. There is two shorter (1.82 Å) and one longer (1.96 Å) Fe–C bond length. There are two inequivalent C+3.83- sites. In the first C+3.83- site, C+3.83- is bonded in a 7-coordinate geometry to four equivalent Sm3+, two equivalent Fe3+, and one C+3.83- atom. The C–C bond length is 1.43 Å. In the second C+3.83- site, C+3.83- is bonded to four Sm3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing CSm4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–72°.
DOI: 10.17188/1708711
title: Materials Data on Mn7BiO12 by Materials Project

description: BiMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 2.02–2.04 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 2.01–2.05 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.68–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom.
DOI: 10.17188/1708712
title: Materials Data on N2O by Materials Project

description: N2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrazino alcohol molecules. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one N1+ and one O2- atom. The N–N bond length is 1.14 Å. The N–O bond length is 1.19 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one N1+ atom. O2- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1708713
title: Materials Data on Pm2TlZn by Materials Project

description: Pm2ZnTl 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 Zn and four equivalent Tl atoms. All Pm–Zn bond lengths are 3.29 Å. All Pm–Tl bond lengths are 3.29 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1708714
title: Materials Data on CuH14C4(NO2)4 by Materials Project

description: CuC4H14(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC4H14(NO2)4 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.52 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.30 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.39 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.22 Å) and one longer (1.35 Å) C–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one N3- and one H1+ atom. The N–N bond length is 1.34 Å. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C3+ and one N3- atom. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one C3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one C3+, and one H1+ atom.
DOI: 10.17188/1708715
title: Materials Data on GeH10Se3N4 by Materials Project

description: GeSe3(NH3)2(NH2)2 crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of thirty-two ammonia molecules, thirty-two ammonia molecules, and eight GeSe3 clusters. In each GeSe3 cluster, there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.45 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Ge4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ge4+ atom.